8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

C26H28O7 — CID 74430478

IUPAC8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILESC=C(C)C1COc2c(C)cc3oc4c(C(OC)C5OC5(C)C)ccc(O)c4c(=O)c3c2C1O
InChIInChI=1S/C26H28O7/c1-11(2)14-10-31-22-12(3)9-16-18(19(22)20(14)28)21(29)17-15(27)8-7-13(23(17)32-16)24(30-6)25-26(4,5)33-25/h7-9,14,20,24-25,27-28H,1,10H2,2-6H3
InChIKeyGHOFXWXPHPERFR-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.44
Rot. Bonds4

About 8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (PubChem CID 74430478) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is 8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.

Molecular Properties

Compound Name8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
PubChem CID74430478
Molecular FormulaC26H28O7
Molecular Weight452.50 g/mol
Exact Mass452.18
IUPAC Name8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILESC=C(C)C1COc2c(C)cc3oc4c(C(OC)C5OC5(C)C)ccc(O)c4c(=O)c3c2C1O
InChIInChI=1S/C26H28O7/c1-11(2)14-10-31-22-12(3)9-16-18(19(22)20(14)28)21(29)17-15(27)8-7-13(23(17)32-16)24(30-6)25-26(4,5)33-25/h7-9,14,20,24-25,27-28H,1,10H2,2-6H3
InChIKeyGHOFXWXPHPERFR-UHFFFAOYSA-N
XLogP4.44
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The IUPAC name of 8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (CID 74430478) is 8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.
What is the SMILES notation for 8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The canonical SMILES for 8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one is C=C(C)C1COc2c(C)cc3oc4c(C(OC)C5OC5(C)C)ccc(O)c4c(=O)c3c2C1O.
What is the InChIKey of 8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The InChIKey is GHOFXWXPHPERFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O7/c1-11(2)14-10-31-22-12(3)9-16-18(19(22)20(14)28)21(29)17-15(27)8-7-13(23(17)32-16)24(30-6)25-26(4,5)33-25/h7-9,14,20,24-25,27-28H,1,10H2,2-6H3.
What are the key properties of 8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one has a molecular weight of 452.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one is sourced from PubChem (CID 74430478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).