methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate

C21H32O3 — CID 5314045

IUPACmethyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC(C)(C)C1CC=C1C(C)(C)CCC[C@]12C
InChIInChI=1S/C21H32O3/c1-18(2)11-7-12-20(5)14(18)8-9-15-19(3,4)13-10-16(22)21(15,20)17(23)24-6/h8,15H,7,9-13H2,1-6H3/t15?,20-,21+/m1/s1
InChIKeyQRCBEJZZNNZZGK-CGDWMNPFSA-N
MW332.48 g/mol
LogP4.70
Rot. Bonds1

About methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate

methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate (PubChem CID 5314045) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate
PubChem CID5314045
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC(C)(C)C1CC=C1C(C)(C)CCC[C@]12C
InChIInChI=1S/C21H32O3/c1-18(2)11-7-12-20(5)14(18)8-9-15-19(3,4)13-10-16(22)21(15,20)17(23)24-6/h8,15H,7,9-13H2,1-6H3/t15?,20-,21+/m1/s1
InChIKeyQRCBEJZZNNZZGK-CGDWMNPFSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate with MolForge

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Related Compounds

1,2,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-ol
CID 585258
methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate
CID 102345261
(2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one
CID 68532501
methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
CID 70672414
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 18649185
methyl 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 73193532
methyl (4aS,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 162996819
(1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one
CID 130949681
methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 102520038
methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate
CID 24972285
methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 123614291

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate?
The IUPAC name of methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate (CID 5314045) is methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate?
The canonical SMILES for methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate is COC(=O)[C@@]12C(=O)CCC(C)(C)C1CC=C1C(C)(C)CCC[C@]12C.
What is the InChIKey of methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate?
The InChIKey is QRCBEJZZNNZZGK-CGDWMNPFSA-N. The full InChI is InChI=1S/C21H32O3/c1-18(2)11-7-12-20(5)14(18)8-9-15-19(3,4)13-10-16(22)21(15,20)17(23)24-6/h8,15H,7,9-13H2,1-6H3/t15?,20-,21+/m1/s1.
What are the key properties of methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate?
methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,4bR)-1,1,4b,8,8-pentamethyl-4-oxo-3,5,6,7,10,10a-hexahydro-2H-phenanthrene-4a-carboxylate is sourced from PubChem (CID 5314045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).