(2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one

C16H24O4 — CID 24777078

IUPAC(2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCCC(=O)[C@@H]1CCC2=C(CC[C@H](O)C2=O)O1
InChIInChI=1S/C16H24O4/c1-2-3-4-5-6-12(17)15-9-7-11-14(20-15)10-8-13(18)16(11)19/h13,15,18H,2-10H2,1H3/t13-,15-/m0/s1
InChIKeyLGADEQBKEQFPDQ-ZFWWWQNUSA-N
MW280.36 g/mol
LogP2.68
Rot. Bonds6

About (2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one

(2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 24777078) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name(2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID24777078
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCCC(=O)[C@@H]1CCC2=C(CC[C@H](O)C2=O)O1
InChIInChI=1S/C16H24O4/c1-2-3-4-5-6-12(17)15-9-7-11-14(20-15)10-8-13(18)16(11)19/h13,15,18H,2-10H2,1H3/t13-,15-/m0/s1
InChIKeyLGADEQBKEQFPDQ-ZFWWWQNUSA-N
XLogP2.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-tridecanoylcyclopentan-1-one
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1-(oxan-2-yl)nonan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of (2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one (CID 24777078) is (2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for (2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for (2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one is CCCCCCC(=O)[C@@H]1CCC2=C(CC[C@H](O)C2=O)O1.
What is the InChIKey of (2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is LGADEQBKEQFPDQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H24O4/c1-2-3-4-5-6-12(17)15-9-7-11-14(20-15)10-8-13(18)16(11)19/h13,15,18H,2-10H2,1H3/t13-,15-/m0/s1.
What are the key properties of (2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one?
(2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 280.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-heptanoyl-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 24777078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).