(4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

C20H28O — CID 52912943

IUPAC(4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESC=C1CCC[C@]2(C)c3ccc(C(C)C)c(OC)c3CC[C@@H]12
InChIInChI=1S/C20H28O/c1-13(2)15-8-11-18-16(19(15)21-5)9-10-17-14(3)7-6-12-20(17,18)4/h8,11,13,17H,3,6-7,9-10,12H2,1-2,4-5H3/t17-,20-/m0/s1
InChIKeyLKQMSAJXAVZWMG-PXNSSMCTSA-N
MW284.44 g/mol
LogP5.38
Rot. Bonds2

About (4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

(4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene (PubChem CID 52912943) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene.

Molecular Properties

Compound Name(4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
PubChem CID52912943
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESC=C1CCC[C@]2(C)c3ccc(C(C)C)c(OC)c3CC[C@@H]12
InChIInChI=1S/C20H28O/c1-13(2)15-8-11-18-16(19(15)21-5)9-10-17-14(3)7-6-12-20(17,18)4/h8,11,13,17H,3,6-7,9-10,12H2,1-2,4-5H3/t17-,20-/m0/s1
InChIKeyLKQMSAJXAVZWMG-PXNSSMCTSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
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,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The IUPAC name of (4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene (CID 52912943) is (4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene.
What is the SMILES notation for (4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The canonical SMILES for (4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene is C=C1CCC[C@]2(C)c3ccc(C(C)C)c(OC)c3CC[C@@H]12.
What is the InChIKey of (4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The InChIKey is LKQMSAJXAVZWMG-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H28O/c1-13(2)15-8-11-18-16(19(15)21-5)9-10-17-14(3)7-6-12-20(17,18)4/h8,11,13,17H,3,6-7,9-10,12H2,1-2,4-5H3/t17-,20-/m0/s1.
What are the key properties of (4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
(4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene has a molecular weight of 284.44 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene is sourced from PubChem (CID 52912943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).