5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene

C30H48O3S3 — CID 88973791

IUPAC5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene
SMILESC=C(/C=C(\C=C/CSC(CC)C/C=C\COC)SC(C)/C=C\C(CC)SC1C=CCC(OC)C1)OC
InChIInChI=1S/C30H48O3S3/c1-8-27(15-10-11-20-31-5)34-21-13-17-29(22-24(3)32-6)35-25(4)18-19-28(9-2)36-30-16-12-14-26(23-30)33-7/h10-13,16-19,22,25-28,30H,3,8-9,14-15,20-21,23H2,1-2,4-7H3/b11-10-,17-13-,19-18-,29-22+
InChIKeyDWTAYOMRGKMTBF-PMFSSERCSA-N
MW552.91 g/mol
LogP8.61
Rot. Bonds19

About 5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene

5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene (PubChem CID 88973791) has the molecular formula C30H48O3S3 and a molecular weight of 552.91 g/mol. Its IUPAC name is 5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene.

Molecular Properties

Compound Name5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene
PubChem CID88973791
Molecular FormulaC30H48O3S3
Molecular Weight552.91 g/mol
Exact Mass552.28
IUPAC Name5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene
SMILESC=C(/C=C(\C=C/CSC(CC)C/C=C\COC)SC(C)/C=C\C(CC)SC1C=CCC(OC)C1)OC
InChIInChI=1S/C30H48O3S3/c1-8-27(15-10-11-20-31-5)34-21-13-17-29(22-24(3)32-6)35-25(4)18-19-28(9-2)36-30-16-12-14-26(23-30)33-7/h10-13,16-19,22,25-28,30H,3,8-9,14-15,20-21,23H2,1-2,4-7H3/b11-10-,17-13-,19-18-,29-22+
InChIKeyDWTAYOMRGKMTBF-PMFSSERCSA-N
XLogP8.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.91
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene?
The IUPAC name of 5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene (CID 88973791) is 5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene.
What is the SMILES notation for 5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene?
The canonical SMILES for 5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene is C=C(/C=C(\C=C/CSC(CC)C/C=C\COC)SC(C)/C=C\C(CC)SC1C=CCC(OC)C1)OC.
What is the InChIKey of 5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene?
The InChIKey is DWTAYOMRGKMTBF-PMFSSERCSA-N. The full InChI is InChI=1S/C30H48O3S3/c1-8-27(15-10-11-20-31-5)34-21-13-17-29(22-24(3)32-6)35-25(4)18-19-28(9-2)36-30-16-12-14-26(23-30)33-7/h10-13,16-19,22,25-28,30H,3,8-9,14-15,20-21,23H2,1-2,4-7H3/b11-10-,17-13-,19-18-,29-22+.
What are the key properties of 5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene?
5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene has a molecular weight of 552.91 g/mol, XLogP of 8.61, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene is sourced from PubChem (CID 88973791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).