[5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate

C29H28O9 — CID 162862635

IUPAC[5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate
SMILESC=CC(C)(C)c1c2c(c(OC(C)=O)c3c(=O)c4ccc(OC(C)=O)c(OC(C)=O)c4oc13)C=CC(C)(C)O2
InChIInChI=1S/C29H28O9/c1-9-28(5,6)21-24-18(12-13-29(7,8)38-24)23(35-15(3)31)20-22(33)17-10-11-19(34-14(2)30)26(36-16(4)32)25(17)37-27(20)21/h9-13H,1H2,2-8H3
InChIKeyWSAIXNPWPKMIJY-UHFFFAOYSA-N
MW520.53 g/mol
LogP5.37
Rot. Bonds5

About [5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate

[5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate (PubChem CID 162862635) has the molecular formula C29H28O9 and a molecular weight of 520.53 g/mol. Its IUPAC name is [5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate.

Molecular Properties

Compound Name[5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate
PubChem CID162862635
Molecular FormulaC29H28O9
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Name[5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate
SMILESC=CC(C)(C)c1c2c(c(OC(C)=O)c3c(=O)c4ccc(OC(C)=O)c(OC(C)=O)c4oc13)C=CC(C)(C)O2
InChIInChI=1S/C29H28O9/c1-9-28(5,6)21-24-18(12-13-29(7,8)38-24)23(35-15(3)31)20-22(33)17-10-11-19(34-14(2)30)26(36-16(4)32)25(17)37-27(20)21/h9-13H,1H2,2-8H3
InChIKeyWSAIXNPWPKMIJY-UHFFFAOYSA-N
XLogP5.37
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate?
The IUPAC name of [5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate (CID 162862635) is [5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate.
What is the SMILES notation for [5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate?
The canonical SMILES for [5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate is C=CC(C)(C)c1c2c(c(OC(C)=O)c3c(=O)c4ccc(OC(C)=O)c(OC(C)=O)c4oc13)C=CC(C)(C)O2.
What is the InChIKey of [5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate?
The InChIKey is WSAIXNPWPKMIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O9/c1-9-28(5,6)21-24-18(12-13-29(7,8)38-24)23(35-15(3)31)20-22(33)17-10-11-19(34-14(2)30)26(36-16(4)32)25(17)37-27(20)21/h9-13H,1H2,2-8H3.
What are the key properties of [5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate?
[5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate has a molecular weight of 520.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,10-diacetyloxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-6-oxopyrano[3,2-b]xanthen-9-yl] acetate is sourced from PubChem (CID 162862635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).