(1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol

C25H29ClO7 — CID 56672120

IUPAC(1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol
SMILESCCOc1ccc(Cc2cc3c(cc2Cl)OC/C=C\COC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H29ClO7/c1-2-31-17-7-5-15(6-8-17)11-16-12-18-20(13-19(16)26)32-10-4-3-9-30-14-21-22(27)23(28)24(29)25(18)33-21/h3-8,12-13,21-25,27-29H,2,9-11,14H2,1H3/b4-3-/t21-,22-,23+,24-,25+/m1/s1
InChIKeyBFJWSYSBSKFPOC-IHBIINJRSA-N
MW476.95 g/mol
LogP2.82
Rot. Bonds4

About (1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol

(1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol (PubChem CID 56672120) has the molecular formula C25H29ClO7 and a molecular weight of 476.95 g/mol. Its IUPAC name is (1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol.

Molecular Properties

Compound Name(1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol
PubChem CID56672120
Molecular FormulaC25H29ClO7
Molecular Weight476.95 g/mol
Exact Mass476.16
IUPAC Name(1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol
SMILESCCOc1ccc(Cc2cc3c(cc2Cl)OC/C=C\COC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H29ClO7/c1-2-31-17-7-5-15(6-8-17)11-16-12-18-20(13-19(16)26)32-10-4-3-9-30-14-21-22(27)23(28)24(29)25(18)33-21/h3-8,12-13,21-25,27-29H,2,9-11,14H2,1H3/b4-3-/t21-,22-,23+,24-,25+/m1/s1
InChIKeyBFJWSYSBSKFPOC-IHBIINJRSA-N
XLogP2.82
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol?
The IUPAC name of (1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol (CID 56672120) is (1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol.
What is the SMILES notation for (1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol?
The canonical SMILES for (1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol is CCOc1ccc(Cc2cc3c(cc2Cl)OC/C=C\COC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol?
The InChIKey is BFJWSYSBSKFPOC-IHBIINJRSA-N. The full InChI is InChI=1S/C25H29ClO7/c1-2-31-17-7-5-15(6-8-17)11-16-12-18-20(13-19(16)26)32-10-4-3-9-30-14-21-22(27)23(28)24(29)25(18)33-21/h3-8,12-13,21-25,27-29H,2,9-11,14H2,1H3/b4-3-/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol?
(1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol has a molecular weight of 476.95 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10Z,15R,16S,17R,18R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,10-tetraene-16,17,18-triol is sourced from PubChem (CID 56672120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).