9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one

C18H28O2 — CID 77279587

IUPAC9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
SMILESCC12CCCC1C1CCC3CC(=O)OCC3(C)C1CC2
InChIInChI=1S/C18H28O2/c1-17-8-3-4-14(17)13-6-5-12-10-16(19)20-11-18(12,2)15(13)7-9-17/h12-15H,3-11H2,1-2H3
InChIKeyRTGGOHUPXRRABR-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.18
Rot. Bonds

About 9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one

9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one (PubChem CID 77279587) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one.

Molecular Properties

Compound Name9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
PubChem CID77279587
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
SMILESCC12CCCC1C1CCC3CC(=O)OCC3(C)C1CC2
InChIInChI=1S/C18H28O2/c1-17-8-3-4-14(17)13-6-5-12-10-16(19)20-11-18(12,2)15(13)7-9-17/h12-15H,3-11H2,1-2H3
InChIKeyRTGGOHUPXRRABR-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one with MolForge

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Related Compounds

2,16-dimethyl-4,6-dioxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
CID 123411871
(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
(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
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CID 612154
[(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
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
(NZ)-N-[(5S,8S,9S,10R,13R,14R)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 125034504
molecular hydrogen;propan-2-ol;(2R,5S,9S,10S,13S,14S)-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 156740995

Frequently Asked Questions

What is the IUPAC name of 9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one?
The IUPAC name of 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) is 9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one.
What is the SMILES notation for 9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one?
The canonical SMILES for 9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one is CC12CCCC1C1CCC3CC(=O)OCC3(C)C1CC2.
What is the InChIKey of 9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one?
The InChIKey is RTGGOHUPXRRABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-17-8-3-4-14(17)13-6-5-12-10-16(19)20-11-18(12,2)15(13)7-9-17/h12-15H,3-11H2,1-2H3.
What are the key properties of 9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one?
9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one has a molecular weight of 276.42 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one is sourced from PubChem (CID 77279587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).