(4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol

C19H26O — CID 163022006

IUPAC(4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
SMILESC=C1CCC[C@]2(C)c3ccc(C(C)C)cc3[C@H](O)C[C@@H]12
InChIInChI=1S/C19H26O/c1-12(2)14-7-8-16-15(10-14)18(20)11-17-13(3)6-5-9-19(16,17)4/h7-8,10,12,17-18,20H,3,5-6,9,11H2,1-2,4H3/t17-,18+,19+/m0/s1
InChIKeyAKLPKLNHHIOFBG-IPMKNSEASA-N
MW270.42 g/mol
LogP4.86
Rot. Bonds1

About (4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol

(4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol (PubChem CID 163022006) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is (4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol.

Molecular Properties

Compound Name(4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
PubChem CID163022006
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name(4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
SMILESC=C1CCC[C@]2(C)c3ccc(C(C)C)cc3[C@H](O)C[C@@H]12
InChIInChI=1S/C19H26O/c1-12(2)14-7-8-16-15(10-14)18(20)11-17-13(3)6-5-9-19(16,17)4/h7-8,10,12,17-18,20H,3,5-6,9,11H2,1-2,4H3/t17-,18+,19+/m0/s1
InChIKeyAKLPKLNHHIOFBG-IPMKNSEASA-N
XLogP4.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol?
The IUPAC name of (4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol (CID 163022006) is (4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol.
What is the SMILES notation for (4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol?
The canonical SMILES for (4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol is C=C1CCC[C@]2(C)c3ccc(C(C)C)cc3[C@H](O)C[C@@H]12.
What is the InChIKey of (4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol?
The InChIKey is AKLPKLNHHIOFBG-IPMKNSEASA-N. The full InChI is InChI=1S/C19H26O/c1-12(2)14-7-8-16-15(10-14)18(20)11-17-13(3)6-5-9-19(16,17)4/h7-8,10,12,17-18,20H,3,5-6,9,11H2,1-2,4H3/t17-,18+,19+/m0/s1.
What are the key properties of (4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol?
(4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol has a molecular weight of 270.42 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol is sourced from PubChem (CID 163022006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).