butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol

C31H54O4S — CID 143286982

IUPACbutane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol
SMILESCCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CC[C@H](OCCO)[C@H](O)C3)CCCC12C.CCCC
InChIInChI=1S/C27H44O4S.C4H10/c1-4-27(30,5-2)19-32-18-22-11-12-23-21(7-6-14-26(22,23)3)10-8-20-9-13-25(24(29)17-20)31-16-15-28;1-3-4-2/h8,10-11,23-25,28-30H,4-7,9,12-19H2,1-3H3;3-4H2,1-2H3/b20-8-,21-10+;/t23?,24-,25+,26?;/m1./s1
InChIKeyNAKZUEPSXOGCRG-NACPHDCRSA-N
MW522.84 g/mol
LogP6.99
Rot. Bonds11

About butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol

butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol (PubChem CID 143286982) has the molecular formula C31H54O4S and a molecular weight of 522.84 g/mol. Its IUPAC name is butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Namebutane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol
PubChem CID143286982
Molecular FormulaC31H54O4S
Molecular Weight522.84 g/mol
Exact Mass522.37
IUPAC Namebutane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol
SMILESCCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CC[C@H](OCCO)[C@H](O)C3)CCCC12C.CCCC
InChIInChI=1S/C27H44O4S.C4H10/c1-4-27(30,5-2)19-32-18-22-11-12-23-21(7-6-14-26(22,23)3)10-8-20-9-13-25(24(29)17-20)31-16-15-28;1-3-4-2/h8,10-11,23-25,28-30H,4-7,9,12-19H2,1-3H3;3-4H2,1-2H3/b20-8-,21-10+;/t23?,24-,25+,26?;/m1./s1
InChIKeyNAKZUEPSXOGCRG-NACPHDCRSA-N
XLogP6.99
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.84
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol?
The IUPAC name of butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol (CID 143286982) is butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol.
What is the SMILES notation for butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol?
The canonical SMILES for butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol is CCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CC[C@H](OCCO)[C@H](O)C3)CCCC12C.CCCC.
What is the InChIKey of butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol?
The InChIKey is NAKZUEPSXOGCRG-NACPHDCRSA-N. The full InChI is InChI=1S/C27H44O4S.C4H10/c1-4-27(30,5-2)19-32-18-22-11-12-23-21(7-6-14-26(22,23)3)10-8-20-9-13-25(24(29)17-20)31-16-15-28;1-3-4-2/h8,10-11,23-25,28-30H,4-7,9,12-19H2,1-3H3;3-4H2,1-2H3/b20-8-,21-10+;/t23?,24-,25+,26?;/m1./s1.
What are the key properties of butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol?
butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol has a molecular weight of 522.84 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol is sourced from PubChem (CID 143286982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).