2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one

C16H22O3 — CID 56930117

IUPAC2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESC#CC1CCC2(CC(=C)CC)C(=O)CCCC2(O)O1
InChIInChI=1S/C16H22O3/c1-4-12(3)11-15-10-8-13(5-2)19-16(15,18)9-6-7-14(15)17/h2,13,18H,3-4,6-11H2,1H3
InChIKeyQSVRBGQJGRGYHV-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.58
Rot. Bonds3

About 2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one

2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 56930117) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID56930117
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESC#CC1CCC2(CC(=C)CC)C(=O)CCCC2(O)O1
InChIInChI=1S/C16H22O3/c1-4-12(3)11-15-10-8-13(5-2)19-16(15,18)9-6-7-14(15)17/h2,13,18H,3-4,6-11H2,1H3
InChIKeyQSVRBGQJGRGYHV-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one (CID 56930117) is 2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one is C#CC1CCC2(CC(=C)CC)C(=O)CCCC2(O)O1.
What is the InChIKey of 2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is QSVRBGQJGRGYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-12(3)11-15-10-8-13(5-2)19-16(15,18)9-6-7-14(15)17/h2,13,18H,3-4,6-11H2,1H3.
What are the key properties of 2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one?
2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 262.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-8a-hydroxy-4a-(2-methylidenebutyl)-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 56930117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).