(1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol

C28H46O — CID 5283772

IUPAC(1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol
SMILESCC1=C(/C(C)=C/C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)CC1
InChIInChI=1S/C28H46O/c1-19(2)9-7-10-21(4)26-14-15-27-23(11-8-16-28(26,27)6)17-22(5)25-18-24(29)13-12-20(25)3/h11,17,19,21,24,26-27,29H,7-10,12-16,18H2,1-6H3/b22-17+/t21-,24+,26-,27+,28-/m1/s1
InChIKeyLSMNSOVKLBDZMU-DUVJLZCRSA-N
MW398.68 g/mol
LogP8.01
Rot. Bonds7

About (1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol

(1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol (PubChem CID 5283772) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is (1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol
PubChem CID5283772
Molecular FormulaC28H46O
Molecular Weight398.68 g/mol
Exact Mass398.35
IUPAC Name(1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol
SMILESCC1=C(/C(C)=C/C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)CC1
InChIInChI=1S/C28H46O/c1-19(2)9-7-10-21(4)26-14-15-27-23(11-8-16-28(26,27)6)17-22(5)25-18-24(29)13-12-20(25)3/h11,17,19,21,24,26-27,29H,7-10,12-16,18H2,1-6H3/b22-17+/t21-,24+,26-,27+,28-/m1/s1
InChIKeyLSMNSOVKLBDZMU-DUVJLZCRSA-N
XLogP8.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol?
The IUPAC name of (1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol (CID 5283772) is (1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol?
The canonical SMILES for (1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol is CC1=C(/C(C)=C/C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)CC1.
What is the InChIKey of (1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol?
The InChIKey is LSMNSOVKLBDZMU-DUVJLZCRSA-N. The full InChI is InChI=1S/C28H46O/c1-19(2)9-7-10-21(4)26-14-15-27-23(11-8-16-28(26,27)6)17-22(5)25-18-24(29)13-12-20(25)3/h11,17,19,21,24,26-27,29H,7-10,12-16,18H2,1-6H3/b22-17+/t21-,24+,26-,27+,28-/m1/s1.
What are the key properties of (1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol?
(1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol has a molecular weight of 398.68 g/mol, XLogP of 8.01, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-1-ol is sourced from PubChem (CID 5283772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).