(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione

C36H64O5Si2 — CID 10100604

IUPAC(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
SMILES[2H]C1([2H])C(=O)O[C@@H](CC)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@]2([2H])C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]34)[C@H]12
InChIInChI=1S/C36H64O5Si2/c1-13-25-15-14-16-32(41-43(11,12)36(6,7)8)23(2)34(38)31-21-29-27(30(31)22-33(37)39-25)18-17-24-19-26(20-28(24)29)40-42(9,10)35(3,4)5/h17-18,23-32H,13-16,19-22H2,1-12H3/t23-,24-,25+,26-,27-,28-,29-,30+,31-,32+/m1/s1/i22D2,31D
InChIKeyIKIWWBOZZMRCCH-LEURAVMNSA-N
MW636.09 g/mol
LogP9.33
Rot. Bonds5

About (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione

(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione (PubChem CID 10100604) has the molecular formula C36H64O5Si2 and a molecular weight of 636.09 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione.

Molecular Properties

Compound Name(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
PubChem CID10100604
Molecular FormulaC36H64O5Si2
Molecular Weight636.09 g/mol
Exact Mass635.45
IUPAC Name(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
SMILES[2H]C1([2H])C(=O)O[C@@H](CC)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@]2([2H])C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]34)[C@H]12
InChIInChI=1S/C36H64O5Si2/c1-13-25-15-14-16-32(41-43(11,12)36(6,7)8)23(2)34(38)31-21-29-27(30(31)22-33(37)39-25)18-17-24-19-26(20-28(24)29)40-42(9,10)35(3,4)5/h17-18,23-32H,13-16,19-22H2,1-12H3/t23-,24-,25+,26-,27-,28-,29-,30+,31-,32+/m1/s1/i22D2,31D
InChIKeyIKIWWBOZZMRCCH-LEURAVMNSA-N
XLogP9.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.09
LogP ≤ 59.33
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 (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione with MolForge

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Related Compounds

[(1S,2R,5S,7R,9R,10S,12S,14R,15S,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate
CID 10077244
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 56603820
(1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-7-hydroxy-14-methyl-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 11734401
ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate
CID 101131247
ethyl (3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-5-[(1R,2S,4S,5S,6S,7S)-3-oxo-5-prop-1-en-2-yl-4-tricyclo[5.2.1.02,6]dec-8-enyl]cyclopentane-1-carboxylate
CID 135010499
(1R,2S,5R,7S,9S,10R,14S,15R,19R)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-14-methyl-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 138981335
(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
CID 138981340
[(1S,2R,5S,7R,9R,10S,12S,14R,15R,19S)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate
CID 15966374
[(1S,2R,5S,7R,9R,10S,12S,14S,15S,19R)-19-ethyl-14-methyl-13,21-dioxo-7-(2,2,2-trifluoroacetyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-15-yl] 2,2,2-trifluoroacetate
CID 135746201
(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 10349098
(1S,2R,5S,7R,9R,10S,12S,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 10394277
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[tert-butyl(dimethyl)silyl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 11756302

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione?
The IUPAC name of (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione (CID 10100604) is (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione.
What is the SMILES notation for (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione?
The canonical SMILES for (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione is [2H]C1([2H])C(=O)O[C@@H](CC)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@]2([2H])C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]34)[C@H]12.
What is the InChIKey of (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione?
The InChIKey is IKIWWBOZZMRCCH-LEURAVMNSA-N. The full InChI is InChI=1S/C36H64O5Si2/c1-13-25-15-14-16-32(41-43(11,12)36(6,7)8)23(2)34(38)31-21-29-27(30(31)22-33(37)39-25)18-17-24-19-26(20-28(24)29)40-42(9,10)35(3,4)5/h17-18,23-32H,13-16,19-22H2,1-12H3/t23-,24-,25+,26-,27-,28-,29-,30+,31-,32+/m1/s1/i22D2,31D.
What are the key properties of (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione?
(1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione has a molecular weight of 636.09 g/mol, XLogP of 9.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,9R,10S,12R,14R,15S,19S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12,22,22-trideuterio-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione is sourced from PubChem (CID 10100604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).