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

C9H14O2 — CID 38988932

IUPAC(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESO=C1CC[C@H]2CCCC[C@@H]2O1
InChIInChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2/t7-,8+/m1/s1
InChIKeyMSFLYJIWLHSQLG-SFYZADRCSA-N
MW154.21 g/mol
LogP1.88
Rot. Bonds

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

(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (PubChem CID 38988932) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.

Molecular Properties

Compound Name(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
PubChem CID38988932
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
SMILESO=C1CC[C@H]2CCCC[C@@H]2O1
InChIInChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2/t7-,8+/m1/s1
InChIKeyMSFLYJIWLHSQLG-SFYZADRCSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The IUPAC name of (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (CID 38988932) is (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.
What is the SMILES notation for (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The canonical SMILES for (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is O=C1CC[C@H]2CCCC[C@@H]2O1.
What is the InChIKey of (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
The InChIKey is MSFLYJIWLHSQLG-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2/t7-,8+/m1/s1.
What are the key properties of (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?
(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is sourced from PubChem (CID 38988932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).