methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate

C20H28O4 — CID 102445247

IUPACmethyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CCC1=CC(=O)CC[C@@]12CC=O
InChIInChI=1S/C20H28O4/c1-18(17(23)24-3)8-4-9-19(2)16(18)6-5-14-13-15(22)7-10-20(14,19)11-12-21/h12-13,16H,4-11H2,1-3H3/t16-,18+,19-,20+/m0/s1
InChIKeyNHLYXHKCCWRQNO-OJAHFUOMSA-N
MW332.44 g/mol
LogP3.63
Rot. Bonds3

About methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate

methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate (PubChem CID 102445247) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate
PubChem CID102445247
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CCC1=CC(=O)CC[C@@]12CC=O
InChIInChI=1S/C20H28O4/c1-18(17(23)24-3)8-4-9-19(2)16(18)6-5-14-13-15(22)7-10-20(14,19)11-12-21/h12-13,16H,4-11H2,1-3H3/t16-,18+,19-,20+/m0/s1
InChIKeyNHLYXHKCCWRQNO-OJAHFUOMSA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658271
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate
CID 11127877
methyl (4aS)-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 134858721
methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
CID 56776219
methyl (1S,4aS,5S,8aR)-5-formyl-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 12967025
methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10885347
methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 87087222
methyl (4S,5R,9R,13R,16R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
CID 100583964
methyl (1R,4aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59314625
methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 19505
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11726842

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate (CID 102445247) is methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CCC1=CC(=O)CC[C@@]12CC=O.
What is the InChIKey of methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate?
The InChIKey is NHLYXHKCCWRQNO-OJAHFUOMSA-N. The full InChI is InChI=1S/C20H28O4/c1-18(17(23)24-3)8-4-9-19(2)16(18)6-5-14-13-15(22)7-10-20(14,19)11-12-21/h12-13,16H,4-11H2,1-3H3/t16-,18+,19-,20+/m0/s1.
What are the key properties of methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,4bR,10aR)-1,4a-dimethyl-7-oxo-4b-(2-oxoethyl)-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 102445247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).