(1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol

C31H52O4 — CID 58460098

IUPAC(1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol
SMILESCO/C(C)=C1/CC[C@](C)(O)[C@@](CO)(CC/C=C(C)/C=C/[C@@H]2C(C)=CC[C@H](C)C2(C)C)[C@@H]1CCCO
InChIInChI=1S/C31H52O4/c1-22(13-16-27-23(2)14-15-24(3)29(27,5)6)11-9-18-31(21-33)28(12-10-20-32)26(25(4)35-8)17-19-30(31,7)34/h11,13-14,16,24,27-28,32-34H,9-10,12,15,17-21H2,1-8H3/b16-13+,22-11+,26-25-/t24-,27+,28+,30-,31+/m0/s1
InChIKeyUERJLFVBBTYIDO-ZIDNWOLZSA-N
MW488.75 g/mol
LogP6.73
Rot. Bonds10

About (1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol

(1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol (PubChem CID 58460098) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is (1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol
PubChem CID58460098
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Name(1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol
SMILESCO/C(C)=C1/CC[C@](C)(O)[C@@](CO)(CC/C=C(C)/C=C/[C@@H]2C(C)=CC[C@H](C)C2(C)C)[C@@H]1CCCO
InChIInChI=1S/C31H52O4/c1-22(13-16-27-23(2)14-15-24(3)29(27,5)6)11-9-18-31(21-33)28(12-10-20-32)26(25(4)35-8)17-19-30(31,7)34/h11,13-14,16,24,27-28,32-34H,9-10,12,15,17-21H2,1-8H3/b16-13+,22-11+,26-25-/t24-,27+,28+,30-,31+/m0/s1
InChIKeyUERJLFVBBTYIDO-ZIDNWOLZSA-N
XLogP6.73
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol?
The IUPAC name of (1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol (CID 58460098) is (1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol?
The canonical SMILES for (1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol is CO/C(C)=C1/CC[C@](C)(O)[C@@](CO)(CC/C=C(C)/C=C/[C@@H]2C(C)=CC[C@H](C)C2(C)C)[C@@H]1CCCO.
What is the InChIKey of (1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol?
The InChIKey is UERJLFVBBTYIDO-ZIDNWOLZSA-N. The full InChI is InChI=1S/C31H52O4/c1-22(13-16-27-23(2)14-15-24(3)29(27,5)6)11-9-18-31(21-33)28(12-10-20-32)26(25(4)35-8)17-19-30(31,7)34/h11,13-14,16,24,27-28,32-34H,9-10,12,15,17-21H2,1-8H3/b16-13+,22-11+,26-25-/t24-,27+,28+,30-,31+/m0/s1.
What are the key properties of (1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol?
(1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol has a molecular weight of 488.75 g/mol, XLogP of 6.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol is sourced from PubChem (CID 58460098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).