(4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

C10H16O2 — CID 54771683

IUPAC(4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESC[C@H]1CC[C@@H]2CCC(=O)O[C@@H]2C1
InChIInChI=1S/C10H16O2/c1-7-2-3-8-4-5-10(11)12-9(8)6-7/h7-9H,2-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyWTJDXDVGXCBCQC-DJLDLDEBSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds

About (4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

(4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (PubChem CID 54771683) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.

Molecular Properties

Compound Name(4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
PubChem CID54771683
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESC[C@H]1CC[C@@H]2CCC(=O)O[C@@H]2C1
InChIInChI=1S/C10H16O2/c1-7-2-3-8-4-5-10(11)12-9(8)6-7/h7-9H,2-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyWTJDXDVGXCBCQC-DJLDLDEBSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one with MolForge

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Related Compounds

(4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
CID 102238338
(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
CID 38988932
6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 67967191
5-cyclopropyl-3-methyloxolan-2-one
CID 154096657
5-methyloxolan-2-one
CID 69397003
5-(3-oxocyclopentyl)oxolan-2-one
CID 58454728
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
5-(3-oxooxolan-2-yl)oxolan-2-one
CID 70156376
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 68910969
(2R,4S)-2-cyclopropyl-4-methyloxane
CID 118913002

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The IUPAC name of (4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (CID 54771683) is (4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.
What is the SMILES notation for (4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The canonical SMILES for (4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is C[C@H]1CC[C@@H]2CCC(=O)O[C@@H]2C1.
What is the InChIKey of (4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The InChIKey is WTJDXDVGXCBCQC-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-2-3-8-4-5-10(11)12-9(8)6-7/h7-9H,2-6H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of (4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
(4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is sourced from PubChem (CID 54771683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).