(1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one

C25H42O2Si — CID 10453758

IUPAC(1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one
SMILESCC(C)[C@H]1CC[C@]23C[C@@H]4CC(=O)C=C4[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]13C
InChIInChI=1S/C25H42O2Si/c1-16(2)19-10-11-25-14-17-12-18(26)13-20(17)24(25,7)21(15-23(19,25)6)27-28(8,9)22(3,4)5/h13,16-17,19,21H,10-12,14-15H2,1-9H3/t17-,19+,21-,23+,24-,25+/m0/s1
InChIKeyQMMIJEXHBXZWPL-PIYSCTCOSA-N
MW402.70 g/mol
LogP6.76
Rot. Bonds3

About (1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one

(1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one (PubChem CID 10453758) has the molecular formula C25H42O2Si and a molecular weight of 402.70 g/mol. Its IUPAC name is (1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one.

Molecular Properties

Compound Name(1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one
PubChem CID10453758
Molecular FormulaC25H42O2Si
Molecular Weight402.70 g/mol
Exact Mass402.30
IUPAC Name(1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one
SMILESCC(C)[C@H]1CC[C@]23C[C@@H]4CC(=O)C=C4[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]13C
InChIInChI=1S/C25H42O2Si/c1-16(2)19-10-11-25-14-17-12-18(26)13-20(17)24(25,7)21(15-23(19,25)6)27-28(8,9)22(3,4)5/h13,16-17,19,21H,10-12,14-15H2,1-9H3/t17-,19+,21-,23+,24-,25+/m0/s1
InChIKeyQMMIJEXHBXZWPL-PIYSCTCOSA-N
XLogP6.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.70
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one?
The IUPAC name of (1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one (CID 10453758) is (1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one.
What is the SMILES notation for (1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one?
The canonical SMILES for (1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one is CC(C)[C@H]1CC[C@]23C[C@@H]4CC(=O)C=C4[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]13C.
What is the InChIKey of (1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one?
The InChIKey is QMMIJEXHBXZWPL-PIYSCTCOSA-N. The full InChI is InChI=1S/C25H42O2Si/c1-16(2)19-10-11-25-14-17-12-18(26)13-20(17)24(25,7)21(15-23(19,25)6)27-28(8,9)22(3,4)5/h13,16-17,19,21H,10-12,14-15H2,1-9H3/t17-,19+,21-,23+,24-,25+/m0/s1.
What are the key properties of (1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one?
(1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one has a molecular weight of 402.70 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8R,9S,11R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-5-one is sourced from PubChem (CID 10453758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).