(4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione

C16H24O2 — CID 164932593

IUPAC(4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione
SMILESCC1CC(=O)[C@H]2C(C1)CC(C)[C@H]1CCCC(=O)C12
InChIInChI=1S/C16H24O2/c1-9-6-11-8-10(2)12-4-3-5-13(17)16(12)15(11)14(18)7-9/h9-12,15-16H,3-8H2,1-2H3/t9?,10?,11?,12-,15-,16?/m1/s1
InChIKeyOEUDWWWCTAHUEU-FKEHYZMWSA-N
MW248.37 g/mol
LogP3.24
Rot. Bonds

About (4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione

(4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione (PubChem CID 164932593) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione.

Molecular Properties

Compound Name(4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione
PubChem CID164932593
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione
SMILESCC1CC(=O)[C@H]2C(C1)CC(C)[C@H]1CCCC(=O)C12
InChIInChI=1S/C16H24O2/c1-9-6-11-8-10(2)12-4-3-5-13(17)16(12)15(11)14(18)7-9/h9-12,15-16H,3-8H2,1-2H3/t9?,10?,11?,12-,15-,16?/m1/s1
InChIKeyOEUDWWWCTAHUEU-FKEHYZMWSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione?
The IUPAC name of (4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione (CID 164932593) is (4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione.
What is the SMILES notation for (4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione?
The canonical SMILES for (4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione is CC1CC(=O)[C@H]2C(C1)CC(C)[C@H]1CCCC(=O)C12.
What is the InChIKey of (4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione?
The InChIKey is OEUDWWWCTAHUEU-FKEHYZMWSA-N. The full InChI is InChI=1S/C16H24O2/c1-9-6-11-8-10(2)12-4-3-5-13(17)16(12)15(11)14(18)7-9/h9-12,15-16H,3-8H2,1-2H3/t9?,10?,11?,12-,15-,16?/m1/s1.
What are the key properties of (4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione?
(4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione has a molecular weight of 248.37 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione is sourced from PubChem (CID 164932593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).