(4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one

C15H22O3 — CID 11379708

IUPAC(4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one
SMILESC=C(C)C[C@@H](O)[C@@H]1CC(=O)O[C@H]1[C@@H]1CCCC1=C
InChIInChI=1S/C15H22O3/c1-9(2)7-13(16)12-8-14(17)18-15(12)11-6-4-5-10(11)3/h11-13,15-16H,1,3-8H2,2H3/t11-,12+,13-,15+/m1/s1
InChIKeyAIUYILGOIYTBGO-COMQUAJESA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds4

About (4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one

(4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one (PubChem CID 11379708) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one
PubChem CID11379708
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one
SMILESC=C(C)C[C@@H](O)[C@@H]1CC(=O)O[C@H]1[C@@H]1CCCC1=C
InChIInChI=1S/C15H22O3/c1-9(2)7-13(16)12-8-14(17)18-15(12)11-6-4-5-10(11)3/h11-13,15-16H,1,3-8H2,2H3/t11-,12+,13-,15+/m1/s1
InChIKeyAIUYILGOIYTBGO-COMQUAJESA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hydroxypelenolide
CID 131752028
(4S,5S)-4-(hydroxymethyl)-3-methylidene-5-octyloxolan-2-one
CID 137635038
(3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 53328018
(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-octyloxolan-2-one
CID 137647265
4-(Hydroxymethyl)-3-methylidene-5-octyloxolan-2-one
CID 137652720
(3S,3aR,4S,6aR,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 15628148
Xuelianlactone
CID 147111
(3S,3aS,6E,9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
CID 68344591
(3R,3aS,6aR,9aR,9bS)-3-(hydroxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 10634296
(3R,3aS,9bS)-3-(hydroxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 76315981
Amphidinolide T4
CID 10070902
(3S,3aR,4S,6aR,9S,9aS,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 10800690

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one?
The IUPAC name of (4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one (CID 11379708) is (4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one.
What is the SMILES notation for (4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one?
The canonical SMILES for (4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one is C=C(C)C[C@@H](O)[C@@H]1CC(=O)O[C@H]1[C@@H]1CCCC1=C.
What is the InChIKey of (4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one?
The InChIKey is AIUYILGOIYTBGO-COMQUAJESA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)7-13(16)12-8-14(17)18-15(12)11-6-4-5-10(11)3/h11-13,15-16H,1,3-8H2,2H3/t11-,12+,13-,15+/m1/s1.
What are the key properties of (4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one?
(4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(1R)-1-hydroxy-3-methylbut-3-enyl]-5-[(1R)-2-methylidenecyclopentyl]oxolan-2-one is sourced from PubChem (CID 11379708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).