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

C22H30O3S — CID 11111563

IUPAC(2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCC[C@H](O)[C@@H]1CC(Sc2ccccc2)C2=C(CCCC2=O)O1
InChIInChI=1S/C22H30O3S/c1-2-3-4-8-12-17(23)20-15-21(26-16-10-6-5-7-11-16)22-18(24)13-9-14-19(22)25-20/h5-7,10-11,17,20-21,23H,2-4,8-9,12-15H2,1H3/t17-,20-,21?/m0/s1
InChIKeyDHRIPODYADBYEM-LTGDSAQFSA-N
MW374.55 g/mol
LogP5.27
Rot. Bonds8

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

(2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 11111563) has the molecular formula C22H30O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID11111563
Molecular FormulaC22H30O3S
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Name(2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCCC[C@H](O)[C@@H]1CC(Sc2ccccc2)C2=C(CCCC2=O)O1
InChIInChI=1S/C22H30O3S/c1-2-3-4-8-12-17(23)20-15-21(26-16-10-6-5-7-11-16)22-18(24)13-9-14-19(22)25-20/h5-7,10-11,17,20-21,23H,2-4,8-9,12-15H2,1H3/t17-,20-,21?/m0/s1
InChIKeyDHRIPODYADBYEM-LTGDSAQFSA-N
XLogP5.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 55.27
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

2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one
CID 11112862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of (2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one (CID 11111563) is (2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for (2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for (2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one is CCCCCC[C@H](O)[C@@H]1CC(Sc2ccccc2)C2=C(CCCC2=O)O1.
What is the InChIKey of (2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is DHRIPODYADBYEM-LTGDSAQFSA-N. The full InChI is InChI=1S/C22H30O3S/c1-2-3-4-8-12-17(23)20-15-21(26-16-10-6-5-7-11-16)22-18(24)13-9-14-19(22)25-20/h5-7,10-11,17,20-21,23H,2-4,8-9,12-15H2,1H3/t17-,20-,21?/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one?
(2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 374.55 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 11111563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).