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

C31H54O3 — CID 123661228

IUPAC(1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol
SMILESCO/C(C)=C1/CC[C@](C)(O)[C@@](C)(CC/C=C(\C)CC[C@@H]2C(C)=CC[C@H](C)C2(C)C)[C@@H]1CCCO
InChIInChI=1S/C31H54O3/c1-22(14-17-27-23(2)15-16-24(3)29(27,5)6)12-10-19-30(7)28(13-11-21-32)26(25(4)34-9)18-20-31(30,8)33/h12,15,24,27-28,32-33H,10-11,13-14,16-21H2,1-9H3/b22-12+,26-25-/t24-,27+,28+,30-,31-/m0/s1
InChIKeyBXLSQBGNEDEVHX-WUJPHOQYSA-N
MW474.77 g/mol
LogP7.98
Rot. Bonds10

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

(1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol (PubChem CID 123661228) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is (1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol
PubChem CID123661228
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name(1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol
SMILESCO/C(C)=C1/CC[C@](C)(O)[C@@](C)(CC/C=C(\C)CC[C@@H]2C(C)=CC[C@H](C)C2(C)C)[C@@H]1CCCO
InChIInChI=1S/C31H54O3/c1-22(14-17-27-23(2)15-16-24(3)29(27,5)6)12-10-19-30(7)28(13-11-21-32)26(25(4)34-9)18-20-31(30,8)33/h12,15,24,27-28,32-33H,10-11,13-14,16-21H2,1-9H3/b22-12+,26-25-/t24-,27+,28+,30-,31-/m0/s1
InChIKeyBXLSQBGNEDEVHX-WUJPHOQYSA-N
XLogP7.98
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol?
The IUPAC name of (1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol (CID 123661228) is (1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol?
The canonical SMILES for (1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol is CO/C(C)=C1/CC[C@](C)(O)[C@@](C)(CC/C=C(\C)CC[C@@H]2C(C)=CC[C@H](C)C2(C)C)[C@@H]1CCCO.
What is the InChIKey of (1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol?
The InChIKey is BXLSQBGNEDEVHX-WUJPHOQYSA-N. The full InChI is InChI=1S/C31H54O3/c1-22(14-17-27-23(2)15-16-24(3)29(27,5)6)12-10-19-30(7)28(13-11-21-32)26(25(4)34-9)18-20-31(30,8)33/h12,15,24,27-28,32-33H,10-11,13-14,16-21H2,1-9H3/b22-12+,26-25-/t24-,27+,28+,30-,31-/m0/s1.
What are the key properties of (1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol?
(1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol has a molecular weight of 474.77 g/mol, XLogP of 7.98, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4Z)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1,2-dimethyl-2-[(E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hex-3-enyl]cyclohexan-1-ol is sourced from PubChem (CID 123661228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).