(1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid

C15H22O9S — CID 146026608

IUPAC(1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid
SMILESC[C@@H]1[C@H](S(=O)(=O)O)[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@]24COC1(O)[C@H]4O)[C@]31CO1
InChIInChI=1S/C15H22O9S/c1-6-8(25(19,20)21)10-13(4-23-15(6,18)11(13)17)12(2)3-7(16)9(24-10)14(12)5-22-14/h6-11,16-18H,3-5H2,1-2H3,(H,19,20,21)/t6-,7-,8+,9-,10-,11+,12-,13-,14+,15?/m1/s1
InChIKeyBGXMVFAWWHFYNG-BMQMNIIUSA-N
MW378.40 g/mol
LogP-1.73
Rot. Bonds1

About (1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid

(1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid (PubChem CID 146026608) has the molecular formula C15H22O9S and a molecular weight of 378.40 g/mol. Its IUPAC name is (1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid.

Molecular Properties

Compound Name(1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid
PubChem CID146026608
Molecular FormulaC15H22O9S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name(1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid
SMILESC[C@@H]1[C@H](S(=O)(=O)O)[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@]24COC1(O)[C@H]4O)[C@]31CO1
InChIInChI=1S/C15H22O9S/c1-6-8(25(19,20)21)10-13(4-23-15(6,18)11(13)17)12(2)3-7(16)9(24-10)14(12)5-22-14/h6-11,16-18H,3-5H2,1-2H3,(H,19,20,21)/t6-,7-,8+,9-,10-,11+,12-,13-,14+,15?/m1/s1
InChIKeyBGXMVFAWWHFYNG-BMQMNIIUSA-N
XLogP-1.73
TPSA146.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid?
The IUPAC name of (1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid (CID 146026608) is (1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid.
What is the SMILES notation for (1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid?
The canonical SMILES for (1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid is C[C@@H]1[C@H](S(=O)(=O)O)[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@]24COC1(O)[C@H]4O)[C@]31CO1.
What is the InChIKey of (1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid?
The InChIKey is BGXMVFAWWHFYNG-BMQMNIIUSA-N. The full InChI is InChI=1S/C15H22O9S/c1-6-8(25(19,20)21)10-13(4-23-15(6,18)11(13)17)12(2)3-7(16)9(24-10)14(12)5-22-14/h6-11,16-18H,3-5H2,1-2H3,(H,19,20,21)/t6-,7-,8+,9-,10-,11+,12-,13-,14+,15?/m1/s1.
What are the key properties of (1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid?
(1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid has a molecular weight of 378.40 g/mol, XLogP of -1.73, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,7S,8S,9S,13S,14S)-4,10,13-trihydroxy-2,9-dimethylspiro[6,11-dioxatetracyclo[8.2.1.12,5.01,7]tetradecane-14,2'-oxirane]-8-sulfonic acid is sourced from PubChem (CID 146026608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).