(4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione

C27H34O10 — CID 167062409

IUPAC(4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione
SMILESCC1CCOC(=O)/C=C\C=C/C(=O)OC2CC3C4OC34C2(C)C2(CCC(CO)=CC2O)COC(=O)C1O
InChIInChI=1S/C27H34O10/c1-15-8-10-34-20(30)5-3-4-6-21(31)36-19-12-17-23-27(17,37-23)25(19,2)26(14-35-24(33)22(15)32)9-7-16(13-28)11-18(26)29/h3-6,11,15,17-19,22-23,28-29,32H,7-10,12-14H2,1-2H3/b5-3-,6-4-
InChIKeyOWYRMDXABYSTAT-GLIMQPGKSA-N
MW518.56 g/mol
LogP0.73
Rot. Bonds1

About (4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione

(4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione (PubChem CID 167062409) has the molecular formula C27H34O10 and a molecular weight of 518.56 g/mol. Its IUPAC name is (4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione.

Molecular Properties

Compound Name(4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione
PubChem CID167062409
Molecular FormulaC27H34O10
Molecular Weight518.56 g/mol
Exact Mass518.22
IUPAC Name(4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione
SMILESCC1CCOC(=O)/C=C\C=C/C(=O)OC2CC3C4OC34C2(C)C2(CCC(CO)=CC2O)COC(=O)C1O
InChIInChI=1S/C27H34O10/c1-15-8-10-34-20(30)5-3-4-6-21(31)36-19-12-17-23-27(17,37-23)25(19,2)26(14-35-24(33)22(15)32)9-7-16(13-28)11-18(26)29/h3-6,11,15,17-19,22-23,28-29,32H,7-10,12-14H2,1-2H3/b5-3-,6-4-
InChIKeyOWYRMDXABYSTAT-GLIMQPGKSA-N
XLogP0.73
TPSA152.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione 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 (4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione?
The IUPAC name of (4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione (CID 167062409) is (4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione.
What is the SMILES notation for (4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione?
The canonical SMILES for (4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione is CC1CCOC(=O)/C=C\C=C/C(=O)OC2CC3C4OC34C2(C)C2(CCC(CO)=CC2O)COC(=O)C1O.
What is the InChIKey of (4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione?
The InChIKey is OWYRMDXABYSTAT-GLIMQPGKSA-N. The full InChI is InChI=1S/C27H34O10/c1-15-8-10-34-20(30)5-3-4-6-21(31)36-19-12-17-23-27(17,37-23)25(19,2)26(14-35-24(33)22(15)32)9-7-16(13-28)11-18(26)29/h3-6,11,15,17-19,22-23,28-29,32H,7-10,12-14H2,1-2H3/b5-3-,6-4-.
What are the key properties of (4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione?
(4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione has a molecular weight of 518.56 g/mol, XLogP of 0.73, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-3',13-dihydroxy-1'-(hydroxymethyl)-12,18-dimethylspiro[2,9,15,20-tetraoxatetracyclo[16.5.0.019,21.019,22]tricosa-4,6-diene-17,4'-cyclohexene]-3,8,14-trione is sourced from PubChem (CID 167062409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).