(4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one

C10H16O3 — CID 23255642

IUPAC(4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one
SMILESC=C1C(=O)O[C@@H](C(C)C)[C@@H]1[C@@H](C)O
InChIInChI=1S/C10H16O3/c1-5(2)9-8(7(4)11)6(3)10(12)13-9/h5,7-9,11H,3H2,1-2,4H3/t7-,8+,9+/m1/s1
InChIKeyGMKNMKVIJBBOIQ-VGMNWLOBSA-N
MW184.23 g/mol
LogP1.12
Rot. Bonds2

About (4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one

(4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one (PubChem CID 23255642) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one
PubChem CID23255642
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one
SMILESC=C1C(=O)O[C@@H](C(C)C)[C@@H]1[C@@H](C)O
InChIInChI=1S/C10H16O3/c1-5(2)9-8(7(4)11)6(3)10(12)13-9/h5,7-9,11H,3H2,1-2,4H3/t7-,8+,9+/m1/s1
InChIKeyGMKNMKVIJBBOIQ-VGMNWLOBSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol
CID 158431570
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
(2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one
CID 10702580
butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate
CID 10871538
4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one
CID 13237842
(2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione
CID 143686227
(3S,4S)-3-[(1S)-1-hydroxyethyl]-4-methylazetidin-2-one
CID 55302117
5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one
CID 135159867
(4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one
CID 23255645
(3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
CID 14414551
(4R,5S)-4,5-di(propan-2-yl)-1,3-oxazolidin-2-one
CID 59706737
(5R)-4-hydroxy-5-propan-2-yl-3-prop-2-enyloxolan-2-one
CID 142893830

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one?
The IUPAC name of (4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one (CID 23255642) is (4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one.
What is the SMILES notation for (4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one?
The canonical SMILES for (4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one is C=C1C(=O)O[C@@H](C(C)C)[C@@H]1[C@@H](C)O.
What is the InChIKey of (4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one?
The InChIKey is GMKNMKVIJBBOIQ-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H16O3/c1-5(2)9-8(7(4)11)6(3)10(12)13-9/h5,7-9,11H,3H2,1-2,4H3/t7-,8+,9+/m1/s1.
What are the key properties of (4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one?
(4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.12, 2 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-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one is sourced from PubChem (CID 23255642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).