(3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one

C14H26O4 — CID 10801203

IUPAC(3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one
SMILESCCCCCCCCC[C@H]1C[C@@H](O)[C@H](O)C(=O)O1
InChIInChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-11-10-12(15)13(16)14(17)18-11/h11-13,15-16H,2-10H2,1H3/t11-,12+,13-/m0/s1
InChIKeyMCPAMOWRMOWQKU-XQQFMLRXSA-N
MW258.36 g/mol
LogP2.16
Rot. Bonds8

About (3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one

(3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one (PubChem CID 10801203) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one.

Molecular Properties

Compound Name(3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one
PubChem CID10801203
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one
SMILESCCCCCCCCC[C@H]1C[C@@H](O)[C@H](O)C(=O)O1
InChIInChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-11-10-12(15)13(16)14(17)18-11/h11-13,15-16H,2-10H2,1H3/t11-,12+,13-/m0/s1
InChIKeyMCPAMOWRMOWQKU-XQQFMLRXSA-N
XLogP2.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one?
The IUPAC name of (3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one (CID 10801203) is (3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one.
What is the SMILES notation for (3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one?
The canonical SMILES for (3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one is CCCCCCCCC[C@H]1C[C@@H](O)[C@H](O)C(=O)O1.
What is the InChIKey of (3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one?
The InChIKey is MCPAMOWRMOWQKU-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-11-10-12(15)13(16)14(17)18-11/h11-13,15-16H,2-10H2,1H3/t11-,12+,13-/m0/s1.
What are the key properties of (3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one?
(3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one has a molecular weight of 258.36 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one is sourced from PubChem (CID 10801203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).