(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate

C13H22O2 — CID 129162581

IUPAC(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(C)CCC2C1
InChIInChI=1S/C13H22O2/c1-9-4-5-11-8-12(15-10(2)14)6-7-13(9,11)3/h9,11-12H,4-8H2,1-3H3
InChIKeyPSPAHDJGNVLGDJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.15
Rot. Bonds1

About (1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate

(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate (PubChem CID 129162581) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate.

Molecular Properties

Compound Name(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
PubChem CID129162581
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(C)CCC2C1
InChIInChI=1S/C13H22O2/c1-9-4-5-11-8-12(15-10(2)14)6-7-13(9,11)3/h9,11-12H,4-8H2,1-3H3
InChIKeyPSPAHDJGNVLGDJ-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
[(3S,5R,8R,9S,10S,13R,14R)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868208
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11914871
(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 74051506
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944035
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[(3S,5R,8R,9S,10R)-10,17,17-trimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868190
[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70133658

Frequently Asked Questions

What is the IUPAC name of (1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate?
The IUPAC name of (1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate (CID 129162581) is (1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate.
What is the SMILES notation for (1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate?
The canonical SMILES for (1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate is CC(=O)OC1CCC2(C)C(C)CCC2C1.
What is the InChIKey of (1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate?
The InChIKey is PSPAHDJGNVLGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-4-5-11-8-12(15-10(2)14)6-7-13(9,11)3/h9,11-12H,4-8H2,1-3H3.
What are the key properties of (1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate?
(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate has a molecular weight of 210.32 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate is sourced from PubChem (CID 129162581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).