(2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one

C18H32O5 — CID 177431421

IUPAC(2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCCCCC[C@@H]1OC(=O)CC(O)C[C@H](O)/C=C\[C@@H]1O
InChIInChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-17-16(21)11-10-14(19)12-15(20)13-18(22)23-17/h10-11,14-17,19-21H,2-9,12-13H2,1H3/b11-10-/t14-,15?,16+,17+/m1/s1
InChIKeyHFGOXJHLMBNOHC-QNBBFBKFSA-N
MW328.45 g/mol
LogP2.47
Rot. Bonds8

About (2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one

(2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one (PubChem CID 177431421) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one
PubChem CID177431421
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCCCCC[C@@H]1OC(=O)CC(O)C[C@H](O)/C=C\[C@@H]1O
InChIInChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-17-16(21)11-10-14(19)12-15(20)13-18(22)23-17/h10-11,14-17,19-21H,2-9,12-13H2,1H3/b11-10-/t14-,15?,16+,17+/m1/s1
InChIKeyHFGOXJHLMBNOHC-QNBBFBKFSA-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 (2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 177478080
(2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 57409556
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578
(4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one
CID 132551224
4-dodecyloxetan-2-one
CID 90110174
[(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate
CID 11429846
(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 163094194
(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one
CID 11402416
(2S,3S)-2-pentyl-2,3-dihydrofuran-3-ol
CID 101076795
(2R,3R)-2-pentyl-2,3-dihydrofuran-3-ol
CID 10702068
5-methyl-6-nonyloxan-2-one
CID 177459233

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one (CID 177431421) is (2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one is CCCCCCCCC[C@@H]1OC(=O)CC(O)C[C@H](O)/C=C\[C@@H]1O.
What is the InChIKey of (2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The InChIKey is HFGOXJHLMBNOHC-QNBBFBKFSA-N. The full InChI is InChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-17-16(21)11-10-14(19)12-15(20)13-18(22)23-17/h10-11,14-17,19-21H,2-9,12-13H2,1H3/b11-10-/t14-,15?,16+,17+/m1/s1.
What are the key properties of (2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
(2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-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 (2S,3S,4Z,6S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 177431421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).