(4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one

C19H22O2 — CID 11000510

IUPAC(4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one
SMILESC=C1C(=O)O[C@@H](c2ccccc2)[C@H]1CCC#CCCCC
InChIInChI=1S/C19H22O2/c1-3-4-5-6-7-11-14-17-15(2)19(20)21-18(17)16-12-9-8-10-13-16/h8-10,12-13,17-18H,2-5,11,14H2,1H3/t17-,18-/m0/s1
InChIKeyPVUGIIXPBUKPSQ-ROUUACIJSA-N
MW282.38 g/mol
LogP4.43
Rot. Bonds5

About (4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one

(4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one (PubChem CID 11000510) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one
PubChem CID11000510
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one
SMILESC=C1C(=O)O[C@@H](c2ccccc2)[C@H]1CCC#CCCCC
InChIInChI=1S/C19H22O2/c1-3-4-5-6-7-11-14-17-15(2)19(20)21-18(17)16-12-9-8-10-13-16/h8-10,12-13,17-18H,2-5,11,14H2,1H3/t17-,18-/m0/s1
InChIKeyPVUGIIXPBUKPSQ-ROUUACIJSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one with MolForge

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Related Compounds

4-butyl-3-methylidene-5-phenyloxolan-2-one
CID 15646352
4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile
CID 134989173
(4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one
CID 102598648
(2S,3R)-2-butyl-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 11229378
3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one
CID 87872883
dec-1-en-5-yn-2-yl-dimethyl-phenylsilane
CID 86003298
4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one
CID 596985
(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one
CID 10781286
(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10954857
2,2-dibutyl-4,5-diphenyl-1,3,2-dioxastannolane
CID 71346298
3-hex-1-ynyl-2-phenylcyclohexan-1-one
CID 72778560
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one?
The IUPAC name of (4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one (CID 11000510) is (4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one.
What is the SMILES notation for (4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one?
The canonical SMILES for (4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one is C=C1C(=O)O[C@@H](c2ccccc2)[C@H]1CCC#CCCCC.
What is the InChIKey of (4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one?
The InChIKey is PVUGIIXPBUKPSQ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H22O2/c1-3-4-5-6-7-11-14-17-15(2)19(20)21-18(17)16-12-9-8-10-13-16/h8-10,12-13,17-18H,2-5,11,14H2,1H3/t17-,18-/m0/s1.
What are the key properties of (4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one?
(4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one has a molecular weight of 282.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-methylidene-4-oct-3-ynyl-5-phenyloxolan-2-one is sourced from PubChem (CID 11000510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).