1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione

C22H30O3 — CID 59078712

IUPAC1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione
SMILESCC(C)C(=O)CC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C22H30O3/c1-14(2)18(24)13-20(25)22(4)11-5-10-21(3)17-12-16(23)8-6-15(17)7-9-19(21)22/h6,8,12,14,19,23H,5,7,9-11,13H2,1-4H3/t19-,21-,22+/m1/s1
InChIKeyBXNHMWAIQPSIIM-FCEUIQTBSA-N
MW342.48 g/mol
LogP4.59
Rot. Bonds4

About 1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione

1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione (PubChem CID 59078712) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione.

Molecular Properties

Compound Name1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione
PubChem CID59078712
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione
SMILESCC(C)C(=O)CC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C22H30O3/c1-14(2)18(24)13-20(25)22(4)11-5-10-21(3)17-12-16(23)8-6-15(17)7-9-19(21)22/h6,8,12,14,19,23H,5,7,9-11,13H2,1-4H3/t19-,21-,22+/m1/s1
InChIKeyBXNHMWAIQPSIIM-FCEUIQTBSA-N
XLogP4.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione with MolForge

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Related Compounds

methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11870257
(1S,4aR,10aS)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 6919428
(1R,4aS,10aS)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 7067256
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
(1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 163302422
[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10029541
[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid
CID 135379458
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-1,4a-dimethyl-6-[[(2S)-2-(propan-2-ylamino)propanoyl]amino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 146256390
[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane
CID 153362611
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-hydroxyethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 135379510
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-1,4a-dimethyl-6-[[2-(methylamino)acetyl]amino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 135379982

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione?
The IUPAC name of 1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione (CID 59078712) is 1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione.
What is the SMILES notation for 1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione?
The canonical SMILES for 1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione is CC(C)C(=O)CC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.
What is the InChIKey of 1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione?
The InChIKey is BXNHMWAIQPSIIM-FCEUIQTBSA-N. The full InChI is InChI=1S/C22H30O3/c1-14(2)18(24)13-20(25)22(4)11-5-10-21(3)17-12-16(23)8-6-15(17)7-9-19(21)22/h6,8,12,14,19,23H,5,7,9-11,13H2,1-4H3/t19-,21-,22+/m1/s1.
What are the key properties of 1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione?
1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione has a molecular weight of 342.48 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione is sourced from PubChem (CID 59078712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).