(2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one

C18H32O4 — CID 57409556

IUPAC(2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCCCCCCCCC[C@H]1CC[C@H](O)/C=C/[C@H](O)CC(=O)O1
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-17-13-12-15(19)10-11-16(20)14-18(21)22-17/h10-11,15-17,19-20H,2-9,12-14H2,1H3/b11-10+/t15-,16+,17+/m1/s1
InChIKeyXPIVIEHYRXZHSQ-SRXSTOJXSA-N
MW312.45 g/mol
LogP3.50
Rot. Bonds8

About (2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one

(2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 57409556) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
PubChem CID57409556
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCCCCCCCCC[C@H]1CC[C@H](O)/C=C/[C@H](O)CC(=O)O1
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-17-13-12-15(19)10-11-16(20)14-18(21)22-17/h10-11,15-17,19-20H,2-9,12-14H2,1H3/b11-10+/t15-,16+,17+/m1/s1
InChIKeyXPIVIEHYRXZHSQ-SRXSTOJXSA-N
XLogP3.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.50
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'}

Analyze (2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one with MolForge

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Launch Full Analysis

Related Compounds

(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 177478080
(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
4-dodecyloxetan-2-one
CID 90110174
6-icosyloxan-2-one
CID 100966702
(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
8-octyloxocan-2-one
CID 90108064
(8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 141163033
(1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 52920548
(2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 177431421
9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid
CID 175101146

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 57409556) is (2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one is CCCCCCCCC[C@H]1CC[C@H](O)/C=C/[C@H](O)CC(=O)O1.
What is the InChIKey of (2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The InChIKey is XPIVIEHYRXZHSQ-SRXSTOJXSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-17-13-12-15(19)10-11-16(20)14-18(21)22-17/h10-11,15-17,19-20H,2-9,12-14H2,1H3/b11-10+/t15-,16+,17+/m1/s1.
What are the key properties of (2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
(2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one has a molecular weight of 312.45 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 57409556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).