(4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one

C28H52O5Si2 — CID 10792190

IUPAC(4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)[C@]21COC(=O)O1
InChIInChI=1S/C28H52O5Si2/c1-24(2,3)34(10,11)31-18-20-17-21(33-35(12,13)25(4,5)6)22-26(7,8)15-14-16-27(22,9)28(20)19-30-23(29)32-28/h17,21-22H,14-16,18-19H2,1-13H3/t21-,22+,27+,28-/m1/s1
InChIKeyOHIGYBVFNDKLHS-BYXJMBFLSA-N
MW524.89 g/mol
LogP8.08
Rot. Bonds5

About (4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one

(4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one (PubChem CID 10792190) has the molecular formula C28H52O5Si2 and a molecular weight of 524.89 g/mol. Its IUPAC name is (4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one.

Molecular Properties

Compound Name(4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
PubChem CID10792190
Molecular FormulaC28H52O5Si2
Molecular Weight524.89 g/mol
Exact Mass524.34
IUPAC Name(4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)[C@]21COC(=O)O1
InChIInChI=1S/C28H52O5Si2/c1-24(2,3)34(10,11)31-18-20-17-21(33-35(12,13)25(4,5)6)22-26(7,8)15-14-16-27(22,9)28(20)19-30-23(29)32-28/h17,21-22H,14-16,18-19H2,1-13H3/t21-,22+,27+,28-/m1/s1
InChIKeyOHIGYBVFNDKLHS-BYXJMBFLSA-N
XLogP8.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.89
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one with MolForge

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Related Compounds

tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane
CID 134937058
(1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one
CID 166448492
(1S,6S,10R,11R,12S,13S,14R,16R)-12-[tert-butyl(dimethyl)silyl]oxy-1,11,15,15-tetramethyl-4-methylidene-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one
CID 158910749
(1R,6S,10R,11R,12R,13R,14S,16R)-12-[tert-butyl(dimethyl)silyl]oxy-11,15,15-trimethyl-4-methylidene-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one
CID 173644868
[(1'R,4R,4'aS,8'aS)-3',4'a,8',8'-tetramethyl-2-oxospiro[1,3-dioxolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate
CID 9973424
(4S,4'aS,5'R,8'aS)-5'-hydroxy-7'-(hydroxymethyl)-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
CID 10637685
(4S,4'aS,5'R,8'aS)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
CID 10835413
(1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
CID 10907758
(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
CID 10918495
(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one
CID 11071389
(1S,5S,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-6,17-dien-3-one
CID 11071390
(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-7-trimethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one
CID 11135809

Frequently Asked Questions

What is the IUPAC name of (4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one?
The IUPAC name of (4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one (CID 10792190) is (4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one.
What is the SMILES notation for (4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one?
The canonical SMILES for (4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one is CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)[C@]21COC(=O)O1.
What is the InChIKey of (4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one?
The InChIKey is OHIGYBVFNDKLHS-BYXJMBFLSA-N. The full InChI is InChI=1S/C28H52O5Si2/c1-24(2,3)34(10,11)31-18-20-17-21(33-35(12,13)25(4,5)6)22-26(7,8)15-14-16-27(22,9)28(20)19-30-23(29)32-28/h17,21-22H,14-16,18-19H2,1-13H3/t21-,22+,27+,28-/m1/s1.
What are the key properties of (4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one?
(4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one has a molecular weight of 524.89 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one is sourced from PubChem (CID 10792190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).