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

C28H40O3 — CID 118711030

IUPAC1-[3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol
SMILESC[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2/C(=C/c3cccc(C(O)CCO)c3)CCC[C@]12C
InChIInChI=1S/C28H40O3/c1-20(8-6-15-27(2,3)31)24-12-13-25-22(11-7-16-28(24,25)4)18-21-9-5-10-23(19-21)26(30)14-17-29/h5,9-10,18-20,24-26,29-31H,7-8,11-14,16-17H2,1-4H3/b22-18+/t20-,24-,25+,26?,28-/m1/s1
InChIKeyTVRMNDZKYAHLGM-KIVGKBMLSA-N
MW424.63 g/mol
LogP5.50
Rot. Bonds6

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

1-[3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol (PubChem CID 118711030) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 1-[3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-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)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol
PubChem CID118711030
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name1-[3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol
SMILESC[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2/C(=C/c3cccc(C(O)CCO)c3)CCC[C@]12C
InChIInChI=1S/C28H40O3/c1-20(8-6-15-27(2,3)31)24-12-13-25-22(11-7-16-28(24,25)4)18-21-9-5-10-23(19-21)26(30)14-17-29/h5,9-10,18-20,24-26,29-31H,7-8,11-14,16-17H2,1-4H3/b22-18+/t20-,24-,25+,26?,28-/m1/s1
InChIKeyTVRMNDZKYAHLGM-KIVGKBMLSA-N
XLogP5.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-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)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-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)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol (CID 118711030) is 1-[3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-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)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-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)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol is C[C@H](CC#CC(C)(C)O)[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)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol?
The InChIKey is TVRMNDZKYAHLGM-KIVGKBMLSA-N. The full InChI is InChI=1S/C28H40O3/c1-20(8-6-15-27(2,3)31)24-12-13-25-22(11-7-16-28(24,25)4)18-21-9-5-10-23(19-21)26(30)14-17-29/h5,9-10,18-20,24-26,29-31H,7-8,11-14,16-17H2,1-4H3/b22-18+/t20-,24-,25+,26?,28-/m1/s1.
What are the key properties of 1-[3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol?
1-[3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol has a molecular weight of 424.63 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]phenyl]propane-1,3-diol is sourced from PubChem (CID 118711030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).