(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

C29H48O6 — CID 44632015

IUPAC(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](OCC(O)CO)[C@@H]1O
InChIInChI=1S/C29H48O6/c1-19-21(16-25(32)27(26(19)33)35-18-23(31)17-30)11-10-20-8-7-15-29(4)22(12-13-24(20)29)9-5-6-14-28(2,3)34/h10-11,22-27,30-34H,1,5-9,12-18H2,2-4H3/b20-10+,21-11-/t22-,23?,24-,25+,26+,27-,29+/m0/s1
InChIKeyHXEVPURLUXAGNO-IDHDKJSMSA-N
MW492.70 g/mol
LogP3.81
Rot. Bonds10

About (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

(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 (PubChem CID 44632015) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44632015
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Name(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](OCC(O)CO)[C@@H]1O
InChIInChI=1S/C29H48O6/c1-19-21(16-25(32)27(26(19)33)35-18-23(31)17-30)11-10-20-8-7-15-29(4)22(12-13-24(20)29)9-5-6-14-28(2,3)34/h10-11,22-27,30-34H,1,5-9,12-18H2,2-4H3/b20-10+,21-11-/t22-,23?,24-,25+,26+,27-,29+/m0/s1
InChIKeyHXEVPURLUXAGNO-IDHDKJSMSA-N
XLogP3.81
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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
(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
(5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one
CID 53387499
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-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 163880615
(1R,2S,3R,5E)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 59067050
(1R,2S,3S,5E)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 59067054
(1S,2S,3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 12020390
(1R,2R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-ethyl-4-methylidenecyclohexane-1,3-diol
CID 54343824

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](OCC(O)CO)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is HXEVPURLUXAGNO-IDHDKJSMSA-N. The full InChI is InChI=1S/C29H48O6/c1-19-21(16-25(32)27(26(19)33)35-18-23(31)17-30)11-10-20-8-7-15-29(4)22(12-13-24(20)29)9-5-6-14-28(2,3)34/h10-11,22-27,30-34H,1,5-9,12-18H2,2-4H3/b20-10+,21-11-/t22-,23?,24-,25+,26+,27-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.70 g/mol, XLogP of 3.81, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44632015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).