(1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid

C15H20O6 — CID 88569088

IUPAC(1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
SMILESC[C@@]1(CO)[C@H]2C[C@@]3([C@@H](O)C=C2C(=O)O)[C@H](OC=O)CC[C@@H]13
InChIInChI=1S/C15H20O6/c1-14(6-16)9-5-15(11(18)4-8(9)13(19)20)10(14)2-3-12(15)21-7-17/h4,7,9-12,16,18H,2-3,5-6H2,1H3,(H,19,20)/t9-,10-,11-,12+,14+,15+/m0/s1
InChIKeyKHNWIAUDPMKHJV-WKKWAXIPSA-N
MW296.32 g/mol
LogP0.33
Rot. Bonds4

About (1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid

(1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid (PubChem CID 88569088) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
PubChem CID88569088
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
SMILESC[C@@]1(CO)[C@H]2C[C@@]3([C@@H](O)C=C2C(=O)O)[C@H](OC=O)CC[C@@H]13
InChIInChI=1S/C15H20O6/c1-14(6-16)9-5-15(11(18)4-8(9)13(19)20)10(14)2-3-12(15)21-7-17/h4,7,9-12,16,18H,2-3,5-6H2,1H3,(H,19,20)/t9-,10-,11-,12+,14+,15+/m0/s1
InChIKeyKHNWIAUDPMKHJV-WKKWAXIPSA-N
XLogP0.33
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid?
The IUPAC name of (1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid (CID 88569088) is (1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid?
The canonical SMILES for (1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid is C[C@@]1(CO)[C@H]2C[C@@]3([C@@H](O)C=C2C(=O)O)[C@H](OC=O)CC[C@@H]13.
What is the InChIKey of (1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid?
The InChIKey is KHNWIAUDPMKHJV-WKKWAXIPSA-N. The full InChI is InChI=1S/C15H20O6/c1-14(6-16)9-5-15(11(18)4-8(9)13(19)20)10(14)2-3-12(15)21-7-17/h4,7,9-12,16,18H,2-3,5-6H2,1H3,(H,19,20)/t9-,10-,11-,12+,14+,15+/m0/s1.
What are the key properties of (1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid?
(1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,7R,10S)-2-formyloxy-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid is sourced from PubChem (CID 88569088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).