(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid

C30H50O11 — CID 6850749

IUPAC(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid
SMILESC[C@]1(CO)C2CC[C@@H](C(=O)O)C23C[C@H]1C(C(=O)O)=C[C@@H]3O.O=C(O)CCCCCCCC(O)C(O)CCCCCO
InChIInChI=1S/C15H20O6.C15H30O5/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15;16-12-8-4-6-10-14(18)13(17)9-5-2-1-3-7-11-15(19)20/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21);13-14,16-18H,1-12H2,(H,19,20)/t8-,9-,10?,11-,14+,15?;/m0./s1
InChIKeyZLGIYFNHBLSMPS-ATJNOEHPSA-N
MW586.72 g/mol
LogP2.56
Rot. Bonds17

About (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid

(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid (PubChem CID 6850749) has the molecular formula C30H50O11 and a molecular weight of 586.72 g/mol. Its IUPAC name is (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid.

Molecular Properties

Compound Name(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid
PubChem CID6850749
Molecular FormulaC30H50O11
Molecular Weight586.72 g/mol
Exact Mass586.34
IUPAC Name(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid
SMILESC[C@]1(CO)C2CC[C@@H](C(=O)O)C23C[C@H]1C(C(=O)O)=C[C@@H]3O.O=C(O)CCCCCCCC(O)C(O)CCCCCO
InChIInChI=1S/C15H20O6.C15H30O5/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15;16-12-8-4-6-10-14(18)13(17)9-5-2-1-3-7-11-15(19)20/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21);13-14,16-18H,1-12H2,(H,19,20)/t8-,9-,10?,11-,14+,15?;/m0./s1
InChIKeyZLGIYFNHBLSMPS-ATJNOEHPSA-N
XLogP2.56
TPSA213.05 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 52.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid?
The IUPAC name of (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid (CID 6850749) is (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid.
What is the SMILES notation for (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid?
The canonical SMILES for (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid is C[C@]1(CO)C2CC[C@@H](C(=O)O)C23C[C@H]1C(C(=O)O)=C[C@@H]3O.O=C(O)CCCCCCCC(O)C(O)CCCCCO.
What is the InChIKey of (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid?
The InChIKey is ZLGIYFNHBLSMPS-ATJNOEHPSA-N. The full InChI is InChI=1S/C15H20O6.C15H30O5/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15;16-12-8-4-6-10-14(18)13(17)9-5-2-1-3-7-11-15(19)20/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21);13-14,16-18H,1-12H2,(H,19,20)/t8-,9-,10?,11-,14+,15?;/m0./s1.
What are the key properties of (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid?
(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid has a molecular weight of 586.72 g/mol, XLogP of 2.56, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid is sourced from PubChem (CID 6850749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).