methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate

C20H26O4 — CID 101447051

IUPACmethyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1OC(C)=O)[C@H]1CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H26O4/c1-12(21)24-18-11-15-13(10-16(18)19(22)23-4)7-8-17-14(15)6-5-9-20(17,2)3/h10-11,14,17H,5-9H2,1-4H3/t14-,17-/m1/s1
InChIKeyOSZOLLKQBOIYEM-RHSMWYFYSA-N
MW330.42 g/mol
LogP4.25
Rot. Bonds2

About methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate

methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate (PubChem CID 101447051) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate
PubChem CID101447051
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namemethyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1OC(C)=O)[C@H]1CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H26O4/c1-12(21)24-18-11-15-13(10-16(18)19(22)23-4)7-8-17-14(15)6-5-9-20(17,2)3/h10-11,14,17H,5-9H2,1-4H3/t14-,17-/m1/s1
InChIKeyOSZOLLKQBOIYEM-RHSMWYFYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate with MolForge

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Related Compounds

[(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate
CID 10592553
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714
[(8R,9S,13S,14S)-2-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87849864
[(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11326531
[(8S,9R,13S,14S,17R)-2-acetyl-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124843773
methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate
CID 143789209
[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 22296491
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide
CID 58791086
(4aR)-6-acetyloxy-5-methoxycarbonyl-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 59919882
methyl 2-[(2,2-dimethylcyclopentyl)amino]benzoate
CID 79864939
[(8R,9R,13S,14S,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773034
[(8R,9S,13S,14S,17S)-2-(1,1-difluoroethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11257446

Frequently Asked Questions

What is the IUPAC name of methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate?
The IUPAC name of methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate (CID 101447051) is methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate.
What is the SMILES notation for methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate?
The canonical SMILES for methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate is COC(=O)c1cc2c(cc1OC(C)=O)[C@H]1CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate?
The InChIKey is OSZOLLKQBOIYEM-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H26O4/c1-12(21)24-18-11-15-13(10-16(18)19(22)23-4)7-8-17-14(15)6-5-9-20(17,2)3/h10-11,14,17H,5-9H2,1-4H3/t14-,17-/m1/s1.
What are the key properties of methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate?
methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate has a molecular weight of 330.42 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate is sourced from PubChem (CID 101447051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).