(5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione

C20H38O6 — CID 141073991

IUPAC(5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione
SMILESCCCCCCCCCCCC(C(C)=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O
InChIInChI=1S/C20H38O6/c1-4-5-6-7-8-9-10-11-12-13-16(14(2)21)18(24)20(26)19(25)17(23)15(3)22/h15-17,19-20,22-23,25-26H,4-13H2,1-3H3/t15-,16?,17+,19+,20+/m0/s1
InChIKeyNKJOZIKBDPBINJ-TYCHOANJSA-N
MW374.52 g/mol
LogP2.15
Rot. Bonds16

About (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione

(5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione (PubChem CID 141073991) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione.

Molecular Properties

Compound Name(5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione
PubChem CID141073991
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Name(5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione
SMILESCCCCCCCCCCCC(C(C)=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O
InChIInChI=1S/C20H38O6/c1-4-5-6-7-8-9-10-11-12-13-16(14(2)21)18(24)20(26)19(25)17(23)15(3)22/h15-17,19-20,22-23,25-26H,4-13H2,1-3H3/t15-,16?,17+,19+,20+/m0/s1
InChIKeyNKJOZIKBDPBINJ-TYCHOANJSA-N
XLogP2.15
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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3-aminoicosan-2-ol
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3-methyltridecan-2-one
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CID 90443062

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione?
The IUPAC name of (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione (CID 141073991) is (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione.
What is the SMILES notation for (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione?
The canonical SMILES for (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione is CCCCCCCCCCCC(C(C)=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O.
What is the InChIKey of (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione?
The InChIKey is NKJOZIKBDPBINJ-TYCHOANJSA-N. The full InChI is InChI=1S/C20H38O6/c1-4-5-6-7-8-9-10-11-12-13-16(14(2)21)18(24)20(26)19(25)17(23)15(3)22/h15-17,19-20,22-23,25-26H,4-13H2,1-3H3/t15-,16?,17+,19+,20+/m0/s1.
What are the key properties of (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione?
(5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione has a molecular weight of 374.52 g/mol, XLogP of 2.15, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione is sourced from PubChem (CID 141073991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).