(1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol

C31H56O3Si — CID 134959576

IUPAC(1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@@]2(C)C[C@@H]3[C@@H](/C(CO)=C\C[C@H]12)[C@@H](O)C[C@@]3(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H56O3Si/c1-21(2)12-11-13-22(3)24-16-17-30(7)18-26-28(23(20-32)14-15-25(24)30)27(33)19-31(26,8)34-35(9,10)29(4,5)6/h12,14,22,24-28,32-33H,11,13,15-20H2,1-10H3/b23-14-/t22-,24+,25-,26-,27+,28-,30+,31-/m1/s1
InChIKeyUCWOZBYQKCZMNG-XYXNSMLPSA-N
MW504.87 g/mol
LogP7.89
Rot. Bonds7

About (1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol

(1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol (PubChem CID 134959576) has the molecular formula C31H56O3Si and a molecular weight of 504.87 g/mol. Its IUPAC name is (1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol.

Molecular Properties

Compound Name(1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol
PubChem CID134959576
Molecular FormulaC31H56O3Si
Molecular Weight504.87 g/mol
Exact Mass504.40
IUPAC Name(1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@@]2(C)C[C@@H]3[C@@H](/C(CO)=C\C[C@H]12)[C@@H](O)C[C@@]3(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H56O3Si/c1-21(2)12-11-13-22(3)24-16-17-30(7)18-26-28(23(20-32)14-15-25(24)30)27(33)19-31(26,8)34-35(9,10)29(4,5)6/h12,14,22,24-28,32-33H,11,13,15-20H2,1-10H3/b23-14-/t22-,24+,25-,26-,27+,28-,30+,31-/m1/s1
InChIKeyUCWOZBYQKCZMNG-XYXNSMLPSA-N
XLogP7.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.87
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol?
The IUPAC name of (1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol (CID 134959576) is (1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol.
What is the SMILES notation for (1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol?
The canonical SMILES for (1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol is CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@]2(C)C[C@@H]3[C@@H](/C(CO)=C\C[C@H]12)[C@@H](O)C[C@@]3(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol?
The InChIKey is UCWOZBYQKCZMNG-XYXNSMLPSA-N. The full InChI is InChI=1S/C31H56O3Si/c1-21(2)12-11-13-22(3)24-16-17-30(7)18-26-28(23(20-32)14-15-25(24)30)27(33)19-31(26,8)34-35(9,10)29(4,5)6/h12,14,22,24-28,32-33H,11,13,15-20H2,1-10H3/b23-14-/t22-,24+,25-,26-,27+,28-,30+,31-/m1/s1.
What are the key properties of (1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol?
(1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol has a molecular weight of 504.87 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol is sourced from PubChem (CID 134959576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).