(3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol

C29H48O4SSi — CID 54752551

IUPAC(3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](OCc1ccc(OC)cc1)[C@H](C)CSCC[Si](C)(C)C
InChIInChI=1S/C29H48O4SSi/c1-9-28(32-5)27(30)12-10-11-23(2)13-18-29(24(3)22-34-19-20-35(6,7)8)33-21-25-14-16-26(31-4)17-15-25/h9,11,13-18,24,27-30H,1,10,12,19-22H2,2-8H3/b18-13+,23-11+/t24-,27+,28+,29-/m1/s1
InChIKeyZFKMIZICFGZIKM-QOMOJVEGSA-N
MW520.85 g/mol
LogP7.13
Rot. Bonds18

About (3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol

(3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol (PubChem CID 54752551) has the molecular formula C29H48O4SSi and a molecular weight of 520.85 g/mol. Its IUPAC name is (3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol.

Molecular Properties

Compound Name(3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol
PubChem CID54752551
Molecular FormulaC29H48O4SSi
Molecular Weight520.85 g/mol
Exact Mass520.30
IUPAC Name(3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](OCc1ccc(OC)cc1)[C@H](C)CSCC[Si](C)(C)C
InChIInChI=1S/C29H48O4SSi/c1-9-28(32-5)27(30)12-10-11-23(2)13-18-29(24(3)22-34-19-20-35(6,7)8)33-21-25-14-16-26(31-4)17-15-25/h9,11,13-18,24,27-30H,1,10,12,19-22H2,2-8H3/b18-13+,23-11+/t24-,27+,28+,29-/m1/s1
InChIKeyZFKMIZICFGZIKM-QOMOJVEGSA-N
XLogP7.13
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol?
The IUPAC name of (3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol (CID 54752551) is (3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol.
What is the SMILES notation for (3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol?
The canonical SMILES for (3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol is C=C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](OCc1ccc(OC)cc1)[C@H](C)CSCC[Si](C)(C)C.
What is the InChIKey of (3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol?
The InChIKey is ZFKMIZICFGZIKM-QOMOJVEGSA-N. The full InChI is InChI=1S/C29H48O4SSi/c1-9-28(32-5)27(30)12-10-11-23(2)13-18-29(24(3)22-34-19-20-35(6,7)8)33-21-25-14-16-26(31-4)17-15-25/h9,11,13-18,24,27-30H,1,10,12,19-22H2,2-8H3/b18-13+,23-11+/t24-,27+,28+,29-/m1/s1.
What are the key properties of (3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol?
(3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol has a molecular weight of 520.85 g/mol, XLogP of 7.13, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,7E,9E,11R,12S)-3-methoxy-11-[(4-methoxyphenyl)methoxy]-8,12-dimethyl-13-(2-trimethylsilylethylsulfanyl)trideca-1,7,9-trien-4-ol is sourced from PubChem (CID 54752551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).