[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol

C33H64O5Si2 — CID 90423477

IUPAC[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](CCC23OCCO3)[C@@H]1CO
InChIInChI=1S/C33H64O5Si2/c1-29(2,3)39(9,10)37-23-24-21-25(38-40(11,12)30(4,5)6)13-16-31(24,7)27-14-17-32(8)28(26(27)22-34)15-18-33(32)35-19-20-36-33/h24-28,34H,13-23H2,1-12H3/t24-,25+,26-,27+,28+,31+,32+/m1/s1
InChIKeyUNUNFDVFNLJWEO-GAQFZVHESA-N
MW597.04 g/mol
LogP8.38
Rot. Bonds7

About [(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol

[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol (PubChem CID 90423477) has the molecular formula C33H64O5Si2 and a molecular weight of 597.04 g/mol. Its IUPAC name is [(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol.

Molecular Properties

Compound Name[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol
PubChem CID90423477
Molecular FormulaC33H64O5Si2
Molecular Weight597.04 g/mol
Exact Mass596.43
IUPAC Name[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](CCC23OCCO3)[C@@H]1CO
InChIInChI=1S/C33H64O5Si2/c1-29(2,3)39(9,10)37-23-24-21-25(38-40(11,12)30(4,5)6)13-16-31(24,7)27-14-17-32(8)28(26(27)22-34)15-18-33(32)35-19-20-36-33/h24-28,34H,13-23H2,1-12H3/t24-,25+,26-,27+,28+,31+,32+/m1/s1
InChIKeyUNUNFDVFNLJWEO-GAQFZVHESA-N
XLogP8.38
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.04
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol with MolForge

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Related Compounds

(10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol
CID 54453194
[(4'R,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 70643533
N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide
CID 90423933
(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol
CID 90423366
[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-4-(hydroxymethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methanol
CID 156695387
[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylcarbamic acid
CID 90424019
methyl (4R)-4-[(1R,4S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 58349588
tert-butyl N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]carbamate
CID 131745872
[(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol
CID 130231463
methyl (4R)-4-[(4R,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]pent-2-enoate
CID 91358326
[(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one
CID 161025688
(5S,6R,7R,8S,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-17-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 174028181

Frequently Asked Questions

What is the IUPAC name of [(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol?
The IUPAC name of [(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol (CID 90423477) is [(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol.
What is the SMILES notation for [(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol?
The canonical SMILES for [(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol is CC(C)(C)[Si](C)(C)OC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](CCC23OCCO3)[C@@H]1CO.
What is the InChIKey of [(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol?
The InChIKey is UNUNFDVFNLJWEO-GAQFZVHESA-N. The full InChI is InChI=1S/C33H64O5Si2/c1-29(2,3)39(9,10)37-23-24-21-25(38-40(11,12)30(4,5)6)13-16-31(24,7)27-14-17-32(8)28(26(27)22-34)15-18-33(32)35-19-20-36-33/h24-28,34H,13-23H2,1-12H3/t24-,25+,26-,27+,28+,31+,32+/m1/s1.
What are the key properties of [(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol?
[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol has a molecular weight of 597.04 g/mol, XLogP of 8.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol is sourced from PubChem (CID 90423477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).