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

C10H16O2 — CID 102238338

IUPAC(4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESC[C@@H]1CC[C@@H]2OC(=O)CC[C@@H]2C1
InChIInChI=1S/C10H16O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h7-9H,2-6H2,1H3/t7-,8-,9+/m1/s1
InChIKeyVALMPMKNWNIVDM-HLTSFMKQSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds

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

(4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (PubChem CID 102238338) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.

Molecular Properties

Compound Name(4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
PubChem CID102238338
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESC[C@@H]1CC[C@@H]2OC(=O)CC[C@@H]2C1
InChIInChI=1S/C10H16O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h7-9H,2-6H2,1H3/t7-,8-,9+/m1/s1
InChIKeyVALMPMKNWNIVDM-HLTSFMKQSA-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 (4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The IUPAC name of (4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (CID 102238338) is (4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.
What is the SMILES notation for (4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The canonical SMILES for (4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is C[C@@H]1CC[C@@H]2OC(=O)CC[C@@H]2C1.
What is the InChIKey of (4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The InChIKey is VALMPMKNWNIVDM-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h7-9H,2-6H2,1H3/t7-,8-,9+/m1/s1.
What are the key properties of (4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
(4aR,6R,8aS)-6-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,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is sourced from PubChem (CID 102238338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).