(3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one

C10H16O3 — CID 130876180

IUPAC(3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one
SMILESCC(=CC[C@H]1C[C@H](C)OC1=O)CO
InChIInChI=1S/C10H16O3/c1-7(6-11)3-4-9-5-8(2)13-10(9)12/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyADBMMOURWGZZKA-IUCAKERBSA-N
MW184.23 g/mol
LogP1.27
Rot. Bonds3

About (3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one

(3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one (PubChem CID 130876180) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one
PubChem CID130876180
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one
SMILESCC(=CC[C@H]1C[C@H](C)OC1=O)CO
InChIInChI=1S/C10H16O3/c1-7(6-11)3-4-9-5-8(2)13-10(9)12/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyADBMMOURWGZZKA-IUCAKERBSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.27
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

rac-methyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate
CID 10630745
(3S,3aS,5Z,7S,9S,10Z,11aS)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14194092
(3S,3aR,4S,5Z,7S,10E,11aR)-4,7-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 15109110
(3aR,5E,9S,10E,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 44398387
2,3-Dihydroalbocycline
CID 6443598
2,3-Dihydrocineromycin B
CID 10803899
(3S,3aS,5Z,7S,9S,10Z,11aR)-7,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 101663348
(6Z,9S)-3,4-trans-9-hydroxy-3-methyldodec-6-en-4-olide
CID 139583303
Vibralactone G
CID 139587656
(6Z,11S)-3,4-trans-11-hydroxy-3-methyldodec-6-en-4-olide
CID 139588287
Gliomacid B
CID 139590656
(3R,3aR,4S,11aR)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162885991

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one?
The IUPAC name of (3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one (CID 130876180) is (3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one?
The canonical SMILES for (3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one is CC(=CC[C@H]1C[C@H](C)OC1=O)CO.
What is the InChIKey of (3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one?
The InChIKey is ADBMMOURWGZZKA-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(6-11)3-4-9-5-8(2)13-10(9)12/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one?
(3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one is sourced from PubChem (CID 130876180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).