(6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol

C25H40O2 — CID 15693232

IUPAC(6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol
SMILESCC1=C(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)COC1
InChIInChI=1S/C25H40O2/c1-18(8-6-14-24(3,4)26)22-12-13-23-20(9-7-15-25(22,23)5)10-11-21-17-27-16-19(21)2/h9-11,18,22-23,26H,6-8,12-17H2,1-5H3/b11-10-/t18-,22-,23+,25-/m1/s1
InChIKeyXZVXKODDECBCFP-XPXLUPLNSA-N
MW372.59 g/mol
LogP6.22
Rot. Bonds7

About (6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol

(6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol (PubChem CID 15693232) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is (6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol
PubChem CID15693232
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name(6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol
SMILESCC1=C(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)COC1
InChIInChI=1S/C25H40O2/c1-18(8-6-14-24(3,4)26)22-12-13-23-20(9-7-15-25(22,23)5)10-11-21-17-27-16-19(21)2/h9-11,18,22-23,26H,6-8,12-17H2,1-5H3/b11-10-/t18-,22-,23+,25-/m1/s1
InChIKeyXZVXKODDECBCFP-XPXLUPLNSA-N
XLogP6.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2,4-dimethylcyclohex-4-ene-1,3-diol
CID 44555479
(1R,3aS,7aR)-1-[(2R)-6-deuteriooxy-6-methylheptan-2-yl]-4-[(Z)-2-[(3S,5R)-3,5-dideuteriooxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroindene
CID 45484859
(1R,2S,3R)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)-4-methylcyclohex-4-ene-1,3-diol
CID 45484891
(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol
CID 45484898
(6Z)-(1S,3R,14R)-9,10-seco-5(10),6,8-cholestatriene-1,3,25-triol
CID 5283738
1,25-Dihydroxy-19-norprevitamin D3
CID 9547306
2-[(E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-3-methylcyclohex-2-en-1-ol
CID 53477886
1,25-Dihydroxy-previtamin D(3)
CID 6438507
3-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 44316855
(1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)cyclohex-4-ene-1,3-diol
CID 44570200
2-oxa-3-deoxy-25-hydroxyvitamin D3
CID 6444145
(5Z,7E)-3,3-dimethyl-A-homo-2,4-dioxa-9,10-seco-5,7,10(19)-cholestatrien-25-ol
CID 9547477

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol (CID 15693232) is (6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol is CC1=C(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)COC1.
What is the InChIKey of (6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol?
The InChIKey is XZVXKODDECBCFP-XPXLUPLNSA-N. The full InChI is InChI=1S/C25H40O2/c1-18(8-6-14-24(3,4)26)22-12-13-23-20(9-7-15-25(22,23)5)10-11-21-17-27-16-19(21)2/h9-11,18,22-23,26H,6-8,12-17H2,1-5H3/b11-10-/t18-,22-,23+,25-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol?
(6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol has a molecular weight of 372.59 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3aR,7aR)-7a-methyl-4-[(Z)-2-(4-methyl-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 15693232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).