methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate

C21H30O4 — CID 163039801

IUPACmethyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate
SMILESC=CC1(C)CCC2C(O)(CCC3C(C=O)=C(C(=O)OC)CCC32C)C1
InChIInChI=1S/C21H30O4/c1-5-19(2)9-8-17-20(3)10-6-14(18(23)25-4)15(12-22)16(20)7-11-21(17,24)13-19/h5,12,16-17,24H,1,6-11,13H2,2-4H3
InChIKeySTSSIXLXPNXXKZ-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.59
Rot. Bonds3

About methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate

methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate (PubChem CID 163039801) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate
PubChem CID163039801
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate
SMILESC=CC1(C)CCC2C(O)(CCC3C(C=O)=C(C(=O)OC)CCC32C)C1
InChIInChI=1S/C21H30O4/c1-5-19(2)9-8-17-20(3)10-6-14(18(23)25-4)15(12-22)16(20)7-11-21(17,24)13-19/h5,12,16-17,24H,1,6-11,13H2,2-4H3
InChIKeySTSSIXLXPNXXKZ-UHFFFAOYSA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate with MolForge

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Related Compounds

(1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 162876383
(4aS,7S,8aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 91746481
(1R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 22213506
(4bR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-2,8a-diol
CID 162414705
(4aS,4bS,7S,8aS,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol
CID 163067033
(2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one
CID 162871119
(4aS,4bR,7S,8aS,10R)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol
CID 134815158
dimethyl (1R,4aS,4bR,7S,8aS,9R,9aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1,9-dicarboxylate
CID 10937733
7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 163057472
methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate
CID 72679251
(1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 22092
methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 19505

Frequently Asked Questions

What is the IUPAC name of methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate?
The IUPAC name of methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate (CID 163039801) is methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate.
What is the SMILES notation for methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate?
The canonical SMILES for methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate is C=CC1(C)CCC2C(O)(CCC3C(C=O)=C(C(=O)OC)CCC32C)C1.
What is the InChIKey of methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate?
The InChIKey is STSSIXLXPNXXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-5-19(2)9-8-17-20(3)10-6-14(18(23)25-4)15(12-22)16(20)7-11-21(17,24)13-19/h5,12,16-17,24H,1,6-11,13H2,2-4H3.
What are the key properties of methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate?
methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethenyl-1-formyl-8a-hydroxy-4a,7-dimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-2-carboxylate is sourced from PubChem (CID 163039801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).