(3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one

C15H28O5 — CID 139586909

IUPAC(3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one
SMILESCC(C)(O)CCCCCCC(O)[C@H]1C(=O)OC[C@H]1CO
InChIInChI=1S/C15H28O5/c1-15(2,19)8-6-4-3-5-7-12(17)13-11(9-16)10-20-14(13)18/h11-13,16-17,19H,3-10H2,1-2H3/t11-,12?,13+/m1/s1
InChIKeyHXMYQLBAKXUVAY-YPHAAILGSA-N
MW288.38 g/mol
LogP1.24
Rot. Bonds9

About (3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one

(3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one (PubChem CID 139586909) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is (3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one
PubChem CID139586909
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name(3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one
SMILESCC(C)(O)CCCCCCC(O)[C@H]1C(=O)OC[C@H]1CO
InChIInChI=1S/C15H28O5/c1-15(2,19)8-6-4-3-5-7-12(17)13-11(9-16)10-20-14(13)18/h11-13,16-17,19H,3-10H2,1-2H3/t11-,12?,13+/m1/s1
InChIKeyHXMYQLBAKXUVAY-YPHAAILGSA-N
XLogP1.24
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Oxo-1-oxa-spiro(4.4)nonane-4-carboxylic acid
CID 2772064
(3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11041455
2-Oxo-1-oxaspiro(4.5)decane-4-carboxylic acid
CID 95242
Virginiamycin butanolide C
CID 131000
Mkn-004D
CID 10888662
(3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 11805213
4,10-Dihydroxy-10-methyl-dodecan-4-olide
CID 25198820
(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
2-Carboxy-4-dodecanolide
CID 85931447
2-Oxo-1-oxa-spiro[4.4]nonane-3,4-dicarboxylic acid diethyl ester
CID 2836711
2-Oxo-1-oxa-spiro[4.5]decane-3,4-dicarboxylic acid diethyl ester
CID 2836712
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one (CID 139586909) is (3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one is CC(C)(O)CCCCCCC(O)[C@H]1C(=O)OC[C@H]1CO.
What is the InChIKey of (3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one?
The InChIKey is HXMYQLBAKXUVAY-YPHAAILGSA-N. The full InChI is InChI=1S/C15H28O5/c1-15(2,19)8-6-4-3-5-7-12(17)13-11(9-16)10-20-14(13)18/h11-13,16-17,19H,3-10H2,1-2H3/t11-,12?,13+/m1/s1.
What are the key properties of (3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one?
(3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one has a molecular weight of 288.38 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,8-dihydroxy-8-methylnonyl)-4-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 139586909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).