3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol

C28H44O2S — CID 143286953

IUPAC3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CC/C(=C\CO)[C@H](C)C3)CCCC12C
InChIInChI=1S/C28H44O2S/c1-5-28(30,6-2)20-31-19-25-13-14-26-24(8-7-16-27(25,26)4)12-10-22-9-11-23(15-17-29)21(3)18-22/h10,12-13,15,21,26,29-30H,5-9,11,14,16-20H2,1-4H3/b22-10-,23-15+,24-12+/t21-,26?,27?/m1/s1
InChIKeyYMPVXAYVYPDGKA-KXYLHTILSA-N
MW444.73 g/mol
LogP7.00
Rot. Bonds8

About 3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol

3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol (PubChem CID 143286953) has the molecular formula C28H44O2S and a molecular weight of 444.73 g/mol. Its IUPAC name is 3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol
PubChem CID143286953
Molecular FormulaC28H44O2S
Molecular Weight444.73 g/mol
Exact Mass444.31
IUPAC Name3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CC/C(=C\CO)[C@H](C)C3)CCCC12C
InChIInChI=1S/C28H44O2S/c1-5-28(30,6-2)20-31-19-25-13-14-26-24(8-7-16-27(25,26)4)12-10-22-9-11-23(15-17-29)21(3)18-22/h10,12-13,15,21,26,29-30H,5-9,11,14,16-20H2,1-4H3/b22-10-,23-15+,24-12+/t21-,26?,27?/m1/s1
InChIKeyYMPVXAYVYPDGKA-KXYLHTILSA-N
XLogP7.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol?
The IUPAC name of 3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol (CID 143286953) is 3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol.
What is the SMILES notation for 3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol?
The canonical SMILES for 3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol is CCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CC/C(=C\CO)[C@H](C)C3)CCCC12C.
What is the InChIKey of 3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol?
The InChIKey is YMPVXAYVYPDGKA-KXYLHTILSA-N. The full InChI is InChI=1S/C28H44O2S/c1-5-28(30,6-2)20-31-19-25-13-14-26-24(8-7-16-27(25,26)4)12-10-22-9-11-23(15-17-29)21(3)18-22/h10,12-13,15,21,26,29-30H,5-9,11,14,16-20H2,1-4H3/b22-10-,23-15+,24-12+/t21-,26?,27?/m1/s1.
What are the key properties of 3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol?
3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol has a molecular weight of 444.73 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4E)-4-[(2Z)-2-[(3R,4E)-4-(2-hydroxyethylidene)-3-methylcyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methylsulfanylmethyl]pentan-3-ol is sourced from PubChem (CID 143286953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).