(7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid

C16H24O6 — CID 139585662

IUPAC(7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid
SMILESO=C(O)CCCCC[C@H](O)[C@@H]1CCC2=C(CC[C@H](O)C2=O)O1
InChIInChI=1S/C16H24O6/c17-11(4-2-1-3-5-15(19)20)14-8-6-10-13(22-14)9-7-12(18)16(10)21/h11-12,14,17-18H,1-9H2,(H,19,20)/t11-,12-,14-/m0/s1
InChIKeySDEMLABHEIGMCS-OBJOEFQTSA-N
MW312.36 g/mol
LogP1.54
Rot. Bonds7

About (7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid

(7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid (PubChem CID 139585662) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid.

Molecular Properties

Compound Name(7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid
PubChem CID139585662
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid
SMILESO=C(O)CCCCC[C@H](O)[C@@H]1CCC2=C(CC[C@H](O)C2=O)O1
InChIInChI=1S/C16H24O6/c17-11(4-2-1-3-5-15(19)20)14-8-6-10-13(22-14)9-7-12(18)16(10)21/h11-12,14,17-18H,1-9H2,(H,19,20)/t11-,12-,14-/m0/s1
InChIKeySDEMLABHEIGMCS-OBJOEFQTSA-N
XLogP1.54
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid?
The IUPAC name of (7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid (CID 139585662) is (7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid.
What is the SMILES notation for (7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid?
The canonical SMILES for (7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid is O=C(O)CCCCC[C@H](O)[C@@H]1CCC2=C(CC[C@H](O)C2=O)O1.
What is the InChIKey of (7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid?
The InChIKey is SDEMLABHEIGMCS-OBJOEFQTSA-N. The full InChI is InChI=1S/C16H24O6/c17-11(4-2-1-3-5-15(19)20)14-8-6-10-13(22-14)9-7-12(18)16(10)21/h11-12,14,17-18H,1-9H2,(H,19,20)/t11-,12-,14-/m0/s1.
What are the key properties of (7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid?
(7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid has a molecular weight of 312.36 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-hydroxy-7-[(2S,6S)-6-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptanoic acid is sourced from PubChem (CID 139585662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).