(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene

C21H30O — CID 11266522

IUPAC(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene
SMILESCOc1cc2c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C21H30O/c1-14(2)16-12-15-8-9-19-20(3,4)10-7-11-21(19,5)17(15)13-18(16)22-6/h8-9,12-14,19H,7,10-11H2,1-6H3/t19-,21+/m0/s1
InChIKeyNCPDWQQTBMASKJ-PZJWPPBQSA-N
MW298.47 g/mol
LogP5.93
Rot. Bonds2

About (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene

(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene (PubChem CID 11266522) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene.

Molecular Properties

Compound Name(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene
PubChem CID11266522
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene
SMILESCOc1cc2c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C21H30O/c1-14(2)16-12-15-8-9-19-20(3,4)10-7-11-21(19,5)17(15)13-18(16)22-6/h8-9,12-14,19H,7,10-11H2,1-6H3/t19-,21+/m0/s1
InChIKeyNCPDWQQTBMASKJ-PZJWPPBQSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene?
The IUPAC name of (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene (CID 11266522) is (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene.
What is the SMILES notation for (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene?
The canonical SMILES for (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene is COc1cc2c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene?
The InChIKey is NCPDWQQTBMASKJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H30O/c1-14(2)16-12-15-8-9-19-20(3,4)10-7-11-21(19,5)17(15)13-18(16)22-6/h8-9,12-14,19H,7,10-11H2,1-6H3/t19-,21+/m0/s1.
What are the key properties of (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene?
(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene has a molecular weight of 298.47 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene is sourced from PubChem (CID 11266522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).