(1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one

C25H40O2Si — CID 10938236

IUPAC(1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one
SMILESC=C1CC2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)C3=CCCC[C@@H]13)C2(C)C
InChIInChI=1S/C25H40O2Si/c1-16-14-20-17(2)22(27-28(8,9)24(3,4)5)15-21(25(20,6)7)23(26)19-13-11-10-12-18(16)19/h13,18,21-22H,1,10-12,14-15H2,2-9H3/t18-,21-,22-/m0/s1
InChIKeyQOYMDRZLRHMCFT-NYVOZVTQSA-N
MW400.68 g/mol
LogP6.99
Rot. Bonds2

About (1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one

(1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one (PubChem CID 10938236) has the molecular formula C25H40O2Si and a molecular weight of 400.68 g/mol. Its IUPAC name is (1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one.

Molecular Properties

Compound Name(1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one
PubChem CID10938236
Molecular FormulaC25H40O2Si
Molecular Weight400.68 g/mol
Exact Mass400.28
IUPAC Name(1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one
SMILESC=C1CC2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)C3=CCCC[C@@H]13)C2(C)C
InChIInChI=1S/C25H40O2Si/c1-16-14-20-17(2)22(27-28(8,9)24(3,4)5)15-21(25(20,6)7)23(26)19-13-11-10-12-18(16)19/h13,18,21-22H,1,10-12,14-15H2,2-9H3/t18-,21-,22-/m0/s1
InChIKeyQOYMDRZLRHMCFT-NYVOZVTQSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one?
The IUPAC name of (1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one (CID 10938236) is (1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one.
What is the SMILES notation for (1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one?
The canonical SMILES for (1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one is C=C1CC2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)C3=CCCC[C@@H]13)C2(C)C.
What is the InChIKey of (1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one?
The InChIKey is QOYMDRZLRHMCFT-NYVOZVTQSA-N. The full InChI is InChI=1S/C25H40O2Si/c1-16-14-20-17(2)22(27-28(8,9)24(3,4)5)15-21(25(20,6)7)23(26)19-13-11-10-12-18(16)19/h13,18,21-22H,1,10-12,14-15H2,2-9H3/t18-,21-,22-/m0/s1.
What are the key properties of (1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one?
(1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one has a molecular weight of 400.68 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidenetricyclo[9.3.1.03,8]pentadeca-3,11-dien-2-one is sourced from PubChem (CID 10938236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).