[(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate

C22H36O3 — CID 132987717

IUPAC[(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC/C(=C\CO)[C@H](C)[C@H]3CC[C@H]12
InChIInChI=1S/C22H36O3/c1-15-17(10-13-23)6-8-19-18(15)7-9-20-21(3,14-25-16(2)24)11-5-12-22(19,20)4/h10,15,18-20,23H,5-9,11-14H2,1-4H3/b17-10+/t15-,18+,19+,20+,21-,22+/m0/s1
InChIKeyMIJJEVRMCXNMCQ-DJSCMRGASA-N
MW348.53 g/mol
LogP4.74
Rot. Bonds3

About [(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate

[(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate (PubChem CID 132987717) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID132987717
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC/C(=C\CO)[C@H](C)[C@H]3CC[C@H]12
InChIInChI=1S/C22H36O3/c1-15-17(10-13-23)6-8-19-18(15)7-9-20-21(3,14-25-16(2)24)11-5-12-22(19,20)4/h10,15,18-20,23H,5-9,11-14H2,1-4H3/b17-10+/t15-,18+,19+,20+,21-,22+/m0/s1
InChIKeyMIJJEVRMCXNMCQ-DJSCMRGASA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate with MolForge

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Related Compounds

[(1R,4aR,4bR,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
CID 162817721
2-[8-(acetyloxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethyl acetate
CID 78200737
[(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
CID 10948050
(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
CID 14264136
(2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate
CID 143591284
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574
[(1S,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 12042488
[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 10971135
[(5S,9R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71578155
(1S,5R,9R,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
CID 102192556
[(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 102287784

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate?
The IUPAC name of [(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate (CID 132987717) is [(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate is CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC/C(=C\CO)[C@H](C)[C@H]3CC[C@H]12.
What is the InChIKey of [(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate?
The InChIKey is MIJJEVRMCXNMCQ-DJSCMRGASA-N. The full InChI is InChI=1S/C22H36O3/c1-15-17(10-13-23)6-8-19-18(15)7-9-20-21(3,14-25-16(2)24)11-5-12-22(19,20)4/h10,15,18-20,23H,5-9,11-14H2,1-4H3/b17-10+/t15-,18+,19+,20+,21-,22+/m0/s1.
What are the key properties of [(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate?
[(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate has a molecular weight of 348.53 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate is sourced from PubChem (CID 132987717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).