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

C10H16O2 — CID 59914929

IUPAC(4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESCC1C[C@@H]2CCCC[C@H]2OC1=O
InChIInChI=1S/C10H16O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h7-9H,2-6H2,1H3/t7?,8-,9+/m0/s1
InChIKeyBBWMRYKWXTUWHH-SXNZSPLWSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds

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

(4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (PubChem CID 59914929) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.

Molecular Properties

Compound Name(4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
PubChem CID59914929
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESCC1C[C@@H]2CCCC[C@H]2OC1=O
InChIInChI=1S/C10H16O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h7-9H,2-6H2,1H3/t7?,8-,9+/m0/s1
InChIKeyBBWMRYKWXTUWHH-SXNZSPLWSA-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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The IUPAC name of (4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (CID 59914929) is (4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.
What is the SMILES notation for (4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The canonical SMILES for (4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is CC1C[C@@H]2CCCC[C@H]2OC1=O.
What is the InChIKey of (4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The InChIKey is BBWMRYKWXTUWHH-SXNZSPLWSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h7-9H,2-6H2,1H3/t7?,8-,9+/m0/s1.
What are the key properties of (4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
(4aS,8aR)-3-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 (4aS,8aR)-3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is sourced from PubChem (CID 59914929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).