(2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one

C16H26O4 — CID 44559759

IUPAC(2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCC[C@@H](O)[C@H]1CCC2=C(O1)[C@@H](O)CCC2=O
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3/t13-,14+,15-/m1/s1
InChIKeyINHVGPIPHZJQOP-QLFBSQMISA-N
MW282.38 g/mol
LogP2.47
Rot. Bonds6

About (2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one

(2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 44559759) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name(2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID44559759
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCC[C@@H](O)[C@H]1CCC2=C(O1)[C@@H](O)CCC2=O
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3/t13-,14+,15-/m1/s1
InChIKeyINHVGPIPHZJQOP-QLFBSQMISA-N
XLogP2.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of (2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one (CID 44559759) is (2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for (2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for (2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one is CCCCCC[C@@H](O)[C@H]1CCC2=C(O1)[C@@H](O)CCC2=O.
What is the InChIKey of (2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is INHVGPIPHZJQOP-QLFBSQMISA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3/t13-,14+,15-/m1/s1.
What are the key properties of (2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one?
(2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 282.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-8-hydroxy-2-[(1R)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 44559759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).