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

C18H32O5 — CID 177478080

IUPAC(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCCCCCCCCC[C@@H]1C[C@H](O)[C@@H](O)C=C[C@@H](O)CC(=O)O1
InChIInChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-15-13-17(21)16(20)11-10-14(19)12-18(22)23-15/h10-11,14-17,19-21H,2-9,12-13H2,1H3/t14-,15-,16+,17+/m1/s1
InChIKeyVKFBQLMPTJTKBZ-NCOADZHNSA-N
MW328.45 g/mol
LogP2.47
Rot. Bonds8

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

(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 177478080) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
PubChem CID177478080
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCCCCCCCCC[C@@H]1C[C@H](O)[C@@H](O)C=C[C@@H](O)CC(=O)O1
InChIInChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-15-13-17(21)16(20)11-10-14(19)12-18(22)23-15/h10-11,14-17,19-21H,2-9,12-13H2,1H3/t14-,15-,16+,17+/m1/s1
InChIKeyVKFBQLMPTJTKBZ-NCOADZHNSA-N
XLogP2.47
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 57409556
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CID 177431421
(2R,4S,5S,6E,8S)-4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 102227123
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
(1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 52920548
(8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 141163033
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CID 10665857
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CID 90110174
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
(5S)-5-pentacosyloxolan-2-one
CID 11102176
(5S)-5-tridecyloxolan-2-one
CID 11065462

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 177478080) is (2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one is CCCCCCCCC[C@@H]1C[C@H](O)[C@@H](O)C=C[C@@H](O)CC(=O)O1.
What is the InChIKey of (2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The InChIKey is VKFBQLMPTJTKBZ-NCOADZHNSA-N. The full InChI is InChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-15-13-17(21)16(20)11-10-14(19)12-18(22)23-15/h10-11,14-17,19-21H,2-9,12-13H2,1H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of (2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one has a molecular weight of 328.45 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 177478080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).