(4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one

C9H12O3 — CID 135045387

IUPAC(4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one
SMILESO=C1C=C(O)[C@H]2CCCCC2O1
InChIInChI=1S/C9H12O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h5-6,8,10H,1-4H2/t6-,8?/m1/s1
InChIKeyYSHFERUTEJAGNO-XPJFZRNWSA-N
MW168.19 g/mol
LogP1.54
Rot. Bonds

About (4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one

(4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one (PubChem CID 135045387) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one.

Molecular Properties

Compound Name(4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one
PubChem CID135045387
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one
SMILESO=C1C=C(O)[C@H]2CCCCC2O1
InChIInChI=1S/C9H12O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h5-6,8,10H,1-4H2/t6-,8?/m1/s1
InChIKeyYSHFERUTEJAGNO-XPJFZRNWSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The IUPAC name of (4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one (CID 135045387) is (4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one.
What is the SMILES notation for (4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The canonical SMILES for (4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one is O=C1C=C(O)[C@H]2CCCCC2O1.
What is the InChIKey of (4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The InChIKey is YSHFERUTEJAGNO-XPJFZRNWSA-N. The full InChI is InChI=1S/C9H12O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h5-6,8,10H,1-4H2/t6-,8?/m1/s1.
What are the key properties of (4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one?
(4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-2-one is sourced from PubChem (CID 135045387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).