(1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol

C27H42O2 — CID 58370649

IUPAC(1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol
SMILESC[C@H](CC#CC(C)(C)C)[C@H]1CC[C@@H]2/C(=C/C(O)[C@@]34C[C@@H](O)C[C@@H]3C4)CCC[C@@]21C
InChIInChI=1S/C27H42O2/c1-18(8-6-12-25(2,3)4)22-10-11-23-19(9-7-13-26(22,23)5)14-24(29)27-16-20(27)15-21(28)17-27/h14,18,20-24,28-29H,7-11,13,15-17H2,1-5H3/b19-14+/t18-,20-,21+,22-,23-,24?,26-,27+/m1/s1
InChIKeyJGUPNLLKBGVBQZ-KKSZVMAHSA-N
MW398.63 g/mol
LogP5.73
Rot. Bonds4

About (1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol

(1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol (PubChem CID 58370649) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol.

Molecular Properties

Compound Name(1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol
PubChem CID58370649
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name(1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol
SMILESC[C@H](CC#CC(C)(C)C)[C@H]1CC[C@@H]2/C(=C/C(O)[C@@]34C[C@@H](O)C[C@@H]3C4)CCC[C@@]21C
InChIInChI=1S/C27H42O2/c1-18(8-6-12-25(2,3)4)22-10-11-23-19(9-7-13-26(22,23)5)14-24(29)27-16-20(27)15-21(28)17-27/h14,18,20-24,28-29H,7-11,13,15-17H2,1-5H3/b19-14+/t18-,20-,21+,22-,23-,24?,26-,27+/m1/s1
InChIKeyJGUPNLLKBGVBQZ-KKSZVMAHSA-N
XLogP5.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol?
The IUPAC name of (1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol (CID 58370649) is (1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol.
What is the SMILES notation for (1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol?
The canonical SMILES for (1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol is C[C@H](CC#CC(C)(C)C)[C@H]1CC[C@@H]2/C(=C/C(O)[C@@]34C[C@@H](O)C[C@@H]3C4)CCC[C@@]21C.
What is the InChIKey of (1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol?
The InChIKey is JGUPNLLKBGVBQZ-KKSZVMAHSA-N. The full InChI is InChI=1S/C27H42O2/c1-18(8-6-12-25(2,3)4)22-10-11-23-19(9-7-13-26(22,23)5)14-24(29)27-16-20(27)15-21(28)17-27/h14,18,20-24,28-29H,7-11,13,15-17H2,1-5H3/b19-14+/t18-,20-,21+,22-,23-,24?,26-,27+/m1/s1.
What are the key properties of (1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol?
(1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol has a molecular weight of 398.63 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-1-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-hydroxyethyl]bicyclo[3.1.0]hexan-3-ol is sourced from PubChem (CID 58370649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).