cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol

C29H48O4 — CID 134477300

IUPACcis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol
SMILESC=C1C[C@H](OCCCO)[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C29H48O4/c1-21-19-27(33-18-8-17-30)26(31)20-23(21)12-11-22-9-7-16-29(4)24(13-14-25(22)29)10-5-6-15-28(2,3)32/h11-12,24-27,30-32H,1,5-10,13-20H2,2-4H3/b22-11+,23-12-/t24-,25-,26+,27-,29+/m0/s1
InChIKeyVXHBLEFXQPEEBM-WGDAHNRUSA-N
MW460.70 g/mol
LogP5.87
Rot. Bonds10

About cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol

cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol (PubChem CID 134477300) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol
PubChem CID134477300
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Namecis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol
SMILESC=C1C[C@H](OCCCO)[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C29H48O4/c1-21-19-27(33-18-8-17-30)26(31)20-23(21)12-11-22-9-7-16-29(4)24(13-14-25(22)29)10-5-6-15-28(2,3)32/h11-12,24-27,30-32H,1,5-10,13-20H2,2-4H3/b22-11+,23-12-/t24-,25-,26+,27-,29+/m0/s1
InChIKeyVXHBLEFXQPEEBM-WGDAHNRUSA-N
XLogP5.87
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol with MolForge

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Related Compounds

(5E)-5-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol
CID 130344023
(1R,2S,3R,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2,3-dihydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
CID 44632015
cis-(1R,3R,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
CID 147596026
(1R,2S,3S,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
CID 87490920
(2R,4Z)-4-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol
CID 174910674
cis-(1R,2R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexan-1-ol
CID 91156864
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7aS)-7-(7-hydroxy-7-methyloctyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11597177
(1R,2R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol
CID 87981706
6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol
CID 166991092
[(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate
CID 88949121
(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(4-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 153370565
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90937200

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol?
The IUPAC name of cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol (CID 134477300) is cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol is C=C1C[C@H](OCCCO)[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]12.
What is the InChIKey of cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol?
The InChIKey is VXHBLEFXQPEEBM-WGDAHNRUSA-N. The full InChI is InChI=1S/C29H48O4/c1-21-19-27(33-18-8-17-30)26(31)20-23(21)12-11-22-9-7-16-29(4)24(13-14-25(22)29)10-5-6-15-28(2,3)32/h11-12,24-27,30-32H,1,5-10,13-20H2,2-4H3/b22-11+,23-12-/t24-,25-,26+,27-,29+/m0/s1.
What are the key properties of cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol?
cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol has a molecular weight of 460.70 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 134477300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).