(2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal

C19H36O6 — CID 59215332

IUPAC(2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal
SMILESCC(C=O)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C19H36O6/c1-10(16(22)14(5)18(24)12(3)8-20)7-11(2)17(23)15(6)19(25)13(4)9-21/h8,10-16,18-19,21-22,24-25H,7,9H2,1-6H3/t10-,11+,12?,13-,14+,15-,16-,18+,19-/m0/s1
InChIKeySROYNRRCGXBGHW-CJTGJYOLSA-N
MW360.49 g/mol
LogP1.04
Rot. Bonds12

About (2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal

(2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal (PubChem CID 59215332) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal
PubChem CID59215332
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name(2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal
SMILESCC(C=O)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C19H36O6/c1-10(16(22)14(5)18(24)12(3)8-20)7-11(2)17(23)15(6)19(25)13(4)9-21/h8,10-16,18-19,21-22,24-25H,7,9H2,1-6H3/t10-,11+,12?,13-,14+,15-,16-,18+,19-/m0/s1
InChIKeySROYNRRCGXBGHW-CJTGJYOLSA-N
XLogP1.04
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal?
The IUPAC name of (2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal (CID 59215332) is (2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal.
What is the SMILES notation for (2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal?
The canonical SMILES for (2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal is CC(C=O)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CO.
What is the InChIKey of (2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal?
The InChIKey is SROYNRRCGXBGHW-CJTGJYOLSA-N. The full InChI is InChI=1S/C19H36O6/c1-10(16(22)14(5)18(24)12(3)8-20)7-11(2)17(23)15(6)19(25)13(4)9-21/h8,10-16,18-19,21-22,24-25H,7,9H2,1-6H3/t10-,11+,12?,13-,14+,15-,16-,18+,19-/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal?
(2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal has a molecular weight of 360.49 g/mol, XLogP of 1.04, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal is sourced from PubChem (CID 59215332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).