(1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one

C33H62O3Si2 — CID 132610122

IUPAC(1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one
SMILESCC1(C)C2CC[C@]3(C)CCCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)/C=C(\C3)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H62O3Si2/c1-29(2,3)37(11,12)35-26-22-24-23-32(9,19-15-16-25(26)34)20-17-27-31(7,8)28(18-21-33(24,27)10)36-38(13,14)30(4,5)6/h22,26-28H,15-21,23H2,1-14H3/b24-22+/t26-,27?,28+,32+,33-/m1/s1
InChIKeyVNAIIIOQMBDMDJ-GQLCMYAJSA-N
MW563.03 g/mol
LogP10.08
Rot. Bonds4

About (1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one

(1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one (PubChem CID 132610122) has the molecular formula C33H62O3Si2 and a molecular weight of 563.03 g/mol. Its IUPAC name is (1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one.

Molecular Properties

Compound Name(1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one
PubChem CID132610122
Molecular FormulaC33H62O3Si2
Molecular Weight563.03 g/mol
Exact Mass562.42
IUPAC Name(1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one
SMILESCC1(C)C2CC[C@]3(C)CCCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)/C=C(\C3)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H62O3Si2/c1-29(2,3)37(11,12)35-26-22-24-23-32(9,19-15-16-25(26)34)20-17-27-31(7,8)28(18-21-33(24,27)10)36-38(13,14)30(4,5)6/h22,26-28H,15-21,23H2,1-14H3/b24-22+/t26-,27?,28+,32+,33-/m1/s1
InChIKeyVNAIIIOQMBDMDJ-GQLCMYAJSA-N
XLogP10.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.03
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one?
The IUPAC name of (1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one (CID 132610122) is (1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one.
What is the SMILES notation for (1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one?
The canonical SMILES for (1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one is CC1(C)C2CC[C@]3(C)CCCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)/C=C(\C3)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one?
The InChIKey is VNAIIIOQMBDMDJ-GQLCMYAJSA-N. The full InChI is InChI=1S/C33H62O3Si2/c1-29(2,3)37(11,12)35-26-22-24-23-32(9,19-15-16-25(26)34)20-17-27-31(7,8)28(18-21-33(24,27)10)36-38(13,14)30(4,5)6/h22,26-28H,15-21,23H2,1-14H3/b24-22+/t26-,27?,28+,32+,33-/m1/s1.
What are the key properties of (1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one?
(1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one has a molecular weight of 563.03 g/mol, XLogP of 10.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one is sourced from PubChem (CID 132610122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).