(2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one

C16H24O — CID 100994191

IUPAC(2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one
SMILESC[C@H]1CC[C@@H]2C3=C(CCCCC3)C(=O)[C@]2(C)C1
InChIInChI=1S/C16H24O/c1-11-8-9-14-12-6-4-3-5-7-13(12)15(17)16(14,2)10-11/h11,14H,3-10H2,1-2H3/t11-,14+,16+/m0/s1
InChIKeyGNCCYERRYUHVPX-SGIREYDYSA-N
MW232.37 g/mol
LogP4.27
Rot. Bonds

About (2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one

(2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one (PubChem CID 100994191) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one.

Molecular Properties

Compound Name(2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one
PubChem CID100994191
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one
SMILESC[C@H]1CC[C@@H]2C3=C(CCCCC3)C(=O)[C@]2(C)C1
InChIInChI=1S/C16H24O/c1-11-8-9-14-12-6-4-3-5-7-13(12)15(17)16(14,2)10-11/h11,14H,3-10H2,1-2H3/t11-,14+,16+/m0/s1
InChIKeyGNCCYERRYUHVPX-SGIREYDYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one with MolForge

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Related Compounds

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(3aR,6S,7aR)-2,6,7a-trimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one
CID 11041286
2-cyclopropyl-3-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
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4-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 12604194
(14S)-14-methylbicyclo[9.4.0]pentadec-1(11)-en-12-one
CID 11160668
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CID 59550294
(3aR,6S,7aR)-2-ethyl-6,7a-dimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one
CID 100994194
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CID 154828554
methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate
CID 10609188
4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
CID 628856
3-ethyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 130030063

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one?
The IUPAC name of (2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one (CID 100994191) is (2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one.
What is the SMILES notation for (2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one?
The canonical SMILES for (2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one is C[C@H]1CC[C@@H]2C3=C(CCCCC3)C(=O)[C@]2(C)C1.
What is the InChIKey of (2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one?
The InChIKey is GNCCYERRYUHVPX-SGIREYDYSA-N. The full InChI is InChI=1S/C16H24O/c1-11-8-9-14-12-6-4-3-5-7-13(12)15(17)16(14,2)10-11/h11,14H,3-10H2,1-2H3/t11-,14+,16+/m0/s1.
What are the key properties of (2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one?
(2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one has a molecular weight of 232.37 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,10aR)-2,10a-dimethyl-1,2,3,4,4a,5,6,7,8,9-decahydrobenzo[a]azulen-10-one is sourced from PubChem (CID 100994191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).