methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate

C15H24O3 — CID 22298152

IUPACmethyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate
SMILESCOC(=O)[C@@H]1CCCC(=O)[C@@H]2CCCC[C@@H]2[C@H]1C
InChIInChI=1S/C15H24O3/c1-10-11-6-3-4-7-13(11)14(16)9-5-8-12(10)15(17)18-2/h10-13H,3-9H2,1-2H3/t10-,11-,12-,13-/m1/s1
InChIKeyOZDGFDBNBNNXCT-FDYHWXHSSA-N
MW252.35 g/mol
LogP2.97
Rot. Bonds1

About methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate

methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate (PubChem CID 22298152) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate
PubChem CID22298152
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate
SMILESCOC(=O)[C@@H]1CCCC(=O)[C@@H]2CCCC[C@@H]2[C@H]1C
InChIInChI=1S/C15H24O3/c1-10-11-6-3-4-7-13(11)14(16)9-5-8-12(10)15(17)18-2/h10-13H,3-9H2,1-2H3/t10-,11-,12-,13-/m1/s1
InChIKeyOZDGFDBNBNNXCT-FDYHWXHSSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate with MolForge

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Related Compounds

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2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
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methyl (2S)-2-methyl-5-oxocyclooctane-1-carboxylate
CID 101379896
trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid
CID 10773514
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
methyl 2-cyclopentyl-3-oxocyclopentane-1-carboxylate
CID 21443736
[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254785
(2S)-2-[(1S,2R)-2-hydroxycyclohexyl]cyclohexan-1-one
CID 11830360
methyl (2S,3aR,7aR)-4-oxo-1,2,3,3a,5,6,7,7a-octahydroindole-2-carboxylate
CID 95654605
8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 4193505

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate?
The IUPAC name of methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate (CID 22298152) is methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate.
What is the SMILES notation for methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate?
The canonical SMILES for methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate is COC(=O)[C@@H]1CCCC(=O)[C@@H]2CCCC[C@@H]2[C@H]1C.
What is the InChIKey of methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate?
The InChIKey is OZDGFDBNBNNXCT-FDYHWXHSSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-11-6-3-4-7-13(11)14(16)9-5-8-12(10)15(17)18-2/h10-13H,3-9H2,1-2H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate?
methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate is sourced from PubChem (CID 22298152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).