(1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol

C27H44O3 — CID 67742679

IUPAC(1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol
SMILESC=C1[C@H](O)C[C@H]2C[C@]12C(/C=C1\CCC[C@]2(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]12)OC
InChIInChI=1S/C27H44O3/c1-18-23(28)16-21-17-27(18,21)24(30-5)15-19-9-8-14-26(4)20(11-12-22(19)26)10-6-7-13-25(2,3)29/h15,20-24,28-29H,1,6-14,16-17H2,2-5H3/b19-15+/t20-,21-,22-,23+,24?,26+,27-/m0/s1
InChIKeyBGLXZCNNCRLWAH-SEVPISOHSA-N
MW416.65 g/mol
LogP5.80
Rot. Bonds8

About (1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol

(1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol (PubChem CID 67742679) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol.

Molecular Properties

Compound Name(1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol
PubChem CID67742679
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol
SMILESC=C1[C@H](O)C[C@H]2C[C@]12C(/C=C1\CCC[C@]2(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]12)OC
InChIInChI=1S/C27H44O3/c1-18-23(28)16-21-17-27(18,21)24(30-5)15-19-9-8-14-26(4)20(11-12-22(19)26)10-6-7-13-25(2,3)29/h15,20-24,28-29H,1,6-14,16-17H2,2-5H3/b19-15+/t20-,21-,22-,23+,24?,26+,27-/m0/s1
InChIKeyBGLXZCNNCRLWAH-SEVPISOHSA-N
XLogP5.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol with MolForge

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Related Compounds

6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol
CID 67646679
1-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol
CID 89395301
6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol
CID 166991092
[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate
CID 118579726
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
(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
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
[(3S)-1-[(2E)-2-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate
CID 58019174
2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione
CID 166991356
(5E)-5-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexan-1-ol
CID 126565615
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91381823

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol?
The IUPAC name of (1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol (CID 67742679) is (1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol.
What is the SMILES notation for (1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol?
The canonical SMILES for (1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol is C=C1[C@H](O)C[C@H]2C[C@]12C(/C=C1\CCC[C@]2(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]12)OC.
What is the InChIKey of (1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol?
The InChIKey is BGLXZCNNCRLWAH-SEVPISOHSA-N. The full InChI is InChI=1S/C27H44O3/c1-18-23(28)16-21-17-27(18,21)24(30-5)15-19-9-8-14-26(4)20(11-12-22(19)26)10-6-7-13-25(2,3)29/h15,20-24,28-29H,1,6-14,16-17H2,2-5H3/b19-15+/t20-,21-,22-,23+,24?,26+,27-/m0/s1.
What are the key properties of (1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol?
(1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol has a molecular weight of 416.65 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-1-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol is sourced from PubChem (CID 67742679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).