(3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one

C12H20O4 — CID 156755179

IUPAC(3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
SMILESC=CCCCCC(O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C12H20O4/c1-3-4-5-6-7-9(13)10-11(14)8(2)16-12(10)15/h3,8-11,13-14H,1,4-7H2,2H3/t8-,9?,10-,11+/m0/s1
InChIKeyQDZUTSDJVLBJOD-OFLUOSHYSA-N
MW228.29 g/mol
LogP1.02
Rot. Bonds6

About (3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one

(3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one (PubChem CID 156755179) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
PubChem CID156755179
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
SMILESC=CCCCCC(O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C12H20O4/c1-3-4-5-6-7-9(13)10-11(14)8(2)16-12(10)15/h3,8-11,13-14H,1,4-7H2,2H3/t8-,9?,10-,11+/m0/s1
InChIKeyQDZUTSDJVLBJOD-OFLUOSHYSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2s,3r,4r)-3-Hydroxy-4-methyl-2-(eicos-11'-yn-19'-enyl)butanolide
CID 6712596
2,3-Dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
CID 46937340
2,3-Dihydroxypropyl 9-[(1R)-cyclopent-2-en-1-yl]nonanoate
CID 46214744
Rubrenolide
CID 10881073
(3R,4R,5R)-3-[(11E)-hexadeca-11,15-dien-9-ynyl]-4-hydroxy-5-methyloxolan-2-one
CID 38358680
(3S,4S,5S)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methyloxolan-2-one
CID 44404760
amphiasterin B1
CID 44418803
(4s,5r)-4-Hydroxy-5-methyl-5-(4-methylpent-3-en-1-yl)dihydrofuran-2(3h)-one
CID 10352705
(3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one
CID 11056552
Mupirocin H
CID 53465503
[(2S)-2,3-dihydroxypropyl] 9-[(1R)-cyclopent-2-en-1-yl]nonanoate
CID 163015407
Megislactone
CID 11730500

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one?
The IUPAC name of (3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one (CID 156755179) is (3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one?
The canonical SMILES for (3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one is C=CCCCCC(O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one?
The InChIKey is QDZUTSDJVLBJOD-OFLUOSHYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-4-5-6-7-9(13)10-11(14)8(2)16-12(10)15/h3,8-11,13-14H,1,4-7H2,2H3/t8-,9?,10-,11+/m0/s1.
What are the key properties of (3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one?
(3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-hydroxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one is sourced from PubChem (CID 156755179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).