[(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate

C21H32O4 — CID 76969708

IUPAC[(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O4/c1-13(22)25-21(4)10-8-17-15-6-5-14-11-18(23)24-12-19(14,2)16(15)7-9-20(17,21)3/h14-17H,5-12H2,1-4H3/t14-,15-,16+,17+,19+,20+,21-/m1/s1
InChIKeyGOMNZJZEDSIHQJ-QWVKJRFASA-N
MW348.48 g/mol
LogP4.11
Rot. Bonds1

About [(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate

[(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate (PubChem CID 76969708) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate
PubChem CID76969708
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O4/c1-13(22)25-21(4)10-8-17-15-6-5-14-11-18(23)24-12-19(14,2)16(15)7-9-20(17,21)3/h14-17H,5-12H2,1-4H3/t14-,15-,16+,17+,19+,20+,21-/m1/s1
InChIKeyGOMNZJZEDSIHQJ-QWVKJRFASA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate with MolForge

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Related Compounds

(1R,3aS,3bR,5aS,9aS,9bS,11aS)-1,9a,11a-trimethyl-1-trimethylsilyloxy-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one
CID 15706072
[(5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875947
(10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 540888
[(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 67872141
(1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
CID 54004595
9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
CID 77279587
2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
CID 76731993
(6S)-1,5,6-trimethyl-6-trimethylsilyloxy-18-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-17-one
CID 6431267
[(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate
CID 174179114
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340
(1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one;(1'S,2'R,8'R,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one
CID 159517132
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12951781

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate?
The IUPAC name of [(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate (CID 76969708) is [(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate.
What is the SMILES notation for [(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate?
The canonical SMILES for [(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate is CC(=O)O[C@]1(C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate?
The InChIKey is GOMNZJZEDSIHQJ-QWVKJRFASA-N. The full InChI is InChI=1S/C21H32O4/c1-13(22)25-21(4)10-8-17-15-6-5-14-11-18(23)24-12-19(14,2)16(15)7-9-20(17,21)3/h14-17H,5-12H2,1-4H3/t14-,15-,16+,17+,19+,20+,21-/m1/s1.
What are the key properties of [(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate?
[(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate has a molecular weight of 348.48 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate is sourced from PubChem (CID 76969708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).