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

C32H58O4S — CID 143286968

IUPACcis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane
SMILESCC.CC.CCC(O)(CC)CS[C@H](C)C1=CCC2/C(=C/C=C3/CC[C@H](OCCO)[C@H](O)C3)CCCC12C
InChIInChI=1S/C28H46O4S.2C2H6/c1-5-28(31,6-2)19-33-20(3)23-12-13-24-22(8-7-15-27(23,24)4)11-9-21-10-14-26(25(30)18-21)32-17-16-29;2*1-2/h9,11-12,20,24-26,29-31H,5-8,10,13-19H2,1-4H3;2*1-2H3/b21-9-,22-11+;;/t20-,24?,25-,26+,27?;;/m1../s1
InChIKeyOJUIAPWVRQUXQF-DQYCSPBCSA-N
MW538.88 g/mol
LogP7.62
Rot. Bonds10

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

cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane (PubChem CID 143286968) has the molecular formula C32H58O4S and a molecular weight of 538.88 g/mol. Its IUPAC name is cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane.

Molecular Properties

Compound Namecis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane
PubChem CID143286968
Molecular FormulaC32H58O4S
Molecular Weight538.88 g/mol
Exact Mass538.41
IUPAC Namecis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane
SMILESCC.CC.CCC(O)(CC)CS[C@H](C)C1=CCC2/C(=C/C=C3/CC[C@H](OCCO)[C@H](O)C3)CCCC12C
InChIInChI=1S/C28H46O4S.2C2H6/c1-5-28(31,6-2)19-33-20(3)23-12-13-24-22(8-7-15-27(23,24)4)11-9-21-10-14-26(25(30)18-21)32-17-16-29;2*1-2/h9,11-12,20,24-26,29-31H,5-8,10,13-19H2,1-4H3;2*1-2H3/b21-9-,22-11+;;/t20-,24?,25-,26+,27?;;/m1../s1
InChIKeyOJUIAPWVRQUXQF-DQYCSPBCSA-N
XLogP7.62
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.88
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane?
The IUPAC name of cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane (CID 143286968) is cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane.
What is the SMILES notation for cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane?
The canonical SMILES for cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane is CC.CC.CCC(O)(CC)CS[C@H](C)C1=CCC2/C(=C/C=C3/CC[C@H](OCCO)[C@H](O)C3)CCCC12C.
What is the InChIKey of cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane?
The InChIKey is OJUIAPWVRQUXQF-DQYCSPBCSA-N. The full InChI is InChI=1S/C28H46O4S.2C2H6/c1-5-28(31,6-2)19-33-20(3)23-12-13-24-22(8-7-15-27(23,24)4)11-9-21-10-14-26(25(30)18-21)32-17-16-29;2*1-2/h9,11-12,20,24-26,29-31H,5-8,10,13-19H2,1-4H3;2*1-2H3/b21-9-,22-11+;;/t20-,24?,25-,26+,27?;;/m1../s1.
What are the key properties of cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane?
cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane has a molecular weight of 538.88 g/mol, XLogP of 7.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol;ethane is sourced from PubChem (CID 143286968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).