1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol

C28H44O2 — CID 118711028

IUPAC1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/c3cccc(C(O)CCO)c3)CCC[C@]12C
InChIInChI=1S/C28H44O2/c1-20(2)8-5-9-21(3)25-13-14-26-23(12-7-16-28(25,26)4)18-22-10-6-11-24(19-22)27(30)15-17-29/h6,10-11,18-21,25-27,29-30H,5,7-9,12-17H2,1-4H3/b23-18+/t21-,25-,26+,27?,28-/m1/s1
InChIKeyAISLJKGYGMGVKF-SHJRHJCESA-N
MW412.66 g/mol
LogP7.16
Rot. Bonds9

About 1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol

1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol (PubChem CID 118711028) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol.

Molecular Properties

Compound Name1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol
PubChem CID118711028
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/c3cccc(C(O)CCO)c3)CCC[C@]12C
InChIInChI=1S/C28H44O2/c1-20(2)8-5-9-21(3)25-13-14-26-23(12-7-16-28(25,26)4)18-22-10-6-11-24(19-22)27(30)15-17-29/h6,10-11,18-21,25-27,29-30H,5,7-9,12-17H2,1-4H3/b23-18+/t21-,25-,26+,27?,28-/m1/s1
InChIKeyAISLJKGYGMGVKF-SHJRHJCESA-N
XLogP7.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol?
The IUPAC name of 1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol (CID 118711028) is 1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol.
What is the SMILES notation for 1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol?
The canonical SMILES for 1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/c3cccc(C(O)CCO)c3)CCC[C@]12C.
What is the InChIKey of 1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol?
The InChIKey is AISLJKGYGMGVKF-SHJRHJCESA-N. The full InChI is InChI=1S/C28H44O2/c1-20(2)8-5-9-21(3)25-13-14-26-23(12-7-16-28(25,26)4)18-22-10-6-11-24(19-22)27(30)15-17-29/h6,10-11,18-21,25-27,29-30H,5,7-9,12-17H2,1-4H3/b23-18+/t21-,25-,26+,27?,28-/m1/s1.
What are the key properties of 1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol?
1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol has a molecular weight of 412.66 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol is sourced from PubChem (CID 118711028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).