(2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid

C18H22O4 — CID 70389447

IUPAC(2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
SMILESCC(=O)Oc1ccc2c(c1)CC[C@H]1C[C@@](C)(C(=O)O)CC[C@H]21
InChIInChI=1S/C18H22O4/c1-11(19)22-14-5-6-15-12(9-14)3-4-13-10-18(2,17(20)21)8-7-16(13)15/h5-6,9,13,16H,3-4,7-8,10H2,1-2H3,(H,20,21)/t13-,16-,18-/m0/s1
InChIKeyULBVUDXHWXWEFN-OWQGQXMQSA-N
MW302.37 g/mol
LogP3.53
Rot. Bonds2

About (2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid

(2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid (PubChem CID 70389447) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
PubChem CID70389447
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
SMILESCC(=O)Oc1ccc2c(c1)CC[C@H]1C[C@@](C)(C(=O)O)CC[C@H]21
InChIInChI=1S/C18H22O4/c1-11(19)22-14-5-6-15-12(9-14)3-4-13-10-18(2,17(20)21)8-7-16(13)15/h5-6,9,13,16H,3-4,7-8,10H2,1-2H3,(H,20,21)/t13-,16-,18-/m0/s1
InChIKeyULBVUDXHWXWEFN-OWQGQXMQSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(10aS)-6-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carbonyl] (4aS)-7-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 137451287
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
[(8S,9S,13S,14S,17S)-13,17-dimethyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178364
[(1R,2R,11S,14S,15S,16S)-7,15-diacetyloxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl] acetate
CID 24943241
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
[(8S,9R,13S,14R,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 11869632
(17-ethynyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 18331157
[(8R,9R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 7076037
[(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 54610799
[(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178372

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid?
The IUPAC name of (2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid (CID 70389447) is (2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid.
What is the SMILES notation for (2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid?
The canonical SMILES for (2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid is CC(=O)Oc1ccc2c(c1)CC[C@H]1C[C@@](C)(C(=O)O)CC[C@H]21.
What is the InChIKey of (2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid?
The InChIKey is ULBVUDXHWXWEFN-OWQGQXMQSA-N. The full InChI is InChI=1S/C18H22O4/c1-11(19)22-14-5-6-15-12(9-14)3-4-13-10-18(2,17(20)21)8-7-16(13)15/h5-6,9,13,16H,3-4,7-8,10H2,1-2H3,(H,20,21)/t13-,16-,18-/m0/s1.
What are the key properties of (2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid?
(2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,10aS)-7-acetyloxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid is sourced from PubChem (CID 70389447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).