(1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione

C35H52O6SSi — CID 90123985

IUPAC(1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@]1(C)[C@H]2C(=O)C=C(OC)[C@@](CC=C(C)C)(C[C@@H]1OC(=S)Oc1ccccc1)C2=O
InChIInChI=1S/C35H52O6SSi/c1-10-43(11-2,12-3)41-33(6,7)20-16-21-34(8)29(40-32(42)39-26-17-14-13-15-18-26)24-35(22-19-25(4)5)28(38-9)23-27(36)30(34)31(35)37/h13-15,17-19,23,29-30H,10-12,16,20-22,24H2,1-9H3/t29-,30-,34+,35+/m0/s1
InChIKeyNQSZSVTZUKJINB-BICWFCKHSA-N
MW628.95 g/mol
LogP8.76
Rot. Bonds14

About (1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 90123985) has the molecular formula C35H52O6SSi and a molecular weight of 628.95 g/mol. Its IUPAC name is (1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID90123985
Molecular FormulaC35H52O6SSi
Molecular Weight628.95 g/mol
Exact Mass628.33
IUPAC Name(1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@]1(C)[C@H]2C(=O)C=C(OC)[C@@](CC=C(C)C)(C[C@@H]1OC(=S)Oc1ccccc1)C2=O
InChIInChI=1S/C35H52O6SSi/c1-10-43(11-2,12-3)41-33(6,7)20-16-21-34(8)29(40-32(42)39-26-17-14-13-15-18-26)24-35(22-19-25(4)5)28(38-9)23-27(36)30(34)31(35)37/h13-15,17-19,23,29-30H,10-12,16,20-22,24H2,1-9H3/t29-,30-,34+,35+/m0/s1
InChIKeyNQSZSVTZUKJINB-BICWFCKHSA-N
XLogP8.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.95
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione 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,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione (CID 90123985) is (1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione is CC[Si](CC)(CC)OC(C)(C)CCC[C@@]1(C)[C@H]2C(=O)C=C(OC)[C@@](CC=C(C)C)(C[C@@H]1OC(=S)Oc1ccccc1)C2=O.
What is the InChIKey of (1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is NQSZSVTZUKJINB-BICWFCKHSA-N. The full InChI is InChI=1S/C35H52O6SSi/c1-10-43(11-2,12-3)41-33(6,7)20-16-21-34(8)29(40-32(42)39-26-17-14-13-15-18-26)24-35(22-19-25(4)5)28(38-9)23-27(36)30(34)31(35)37/h13-15,17-19,23,29-30H,10-12,16,20-22,24H2,1-9H3/t29-,30-,34+,35+/m0/s1.
What are the key properties of (1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 628.95 g/mol, XLogP of 8.76, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,8S)-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)-7-phenoxycarbothioyloxybicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 90123985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).