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

C16H26O3 — CID 10999998

IUPAC(2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCC[C@H](O)[C@@H]1CCC2=C(CCCC2=O)O1
InChIInChI=1S/C16H26O3/c1-2-3-4-5-7-14(18)16-11-10-12-13(17)8-6-9-15(12)19-16/h14,16,18H,2-11H2,1H3/t14-,16-/m0/s1
InChIKeyJOBYEAFXXMAMPL-HOCLYGCPSA-N
MW266.38 g/mol
LogP3.50
Rot. Bonds6

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

(2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 10999998) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID10999998
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCC[C@H](O)[C@@H]1CCC2=C(CCCC2=O)O1
InChIInChI=1S/C16H26O3/c1-2-3-4-5-7-14(18)16-11-10-12-13(17)8-6-9-15(12)19-16/h14,16,18H,2-11H2,1H3/t14-,16-/m0/s1
InChIKeyJOBYEAFXXMAMPL-HOCLYGCPSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of (2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one (CID 10999998) is (2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for (2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for (2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one is CCCCCC[C@H](O)[C@@H]1CCC2=C(CCCC2=O)O1.
What is the InChIKey of (2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is JOBYEAFXXMAMPL-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H26O3/c1-2-3-4-5-7-14(18)16-11-10-12-13(17)8-6-9-15(12)19-16/h14,16,18H,2-11H2,1H3/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one?
(2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 266.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 10999998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).