2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol

C19H18O4 — CID 90822100

IUPAC2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol
SMILESOC1c2cc(CC3CO3)ccc2Oc2ccc(CC3CO3)cc21
InChIInChI=1S/C19H18O4/c20-19-15-7-11(5-13-9-21-13)1-3-17(15)23-18-4-2-12(8-16(18)19)6-14-10-22-14/h1-4,7-8,13-14,19-20H,5-6,9-10H2
InChIKeyKFXUQRZXJRWFAF-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.76
Rot. Bonds4

About 2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol

2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol (PubChem CID 90822100) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol.

Molecular Properties

Compound Name2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol
PubChem CID90822100
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol
SMILESOC1c2cc(CC3CO3)ccc2Oc2ccc(CC3CO3)cc21
InChIInChI=1S/C19H18O4/c20-19-15-7-11(5-13-9-21-13)1-3-17(15)23-18-4-2-12(8-16(18)19)6-14-10-22-14/h1-4,7-8,13-14,19-20H,5-6,9-10H2
InChIKeyKFXUQRZXJRWFAF-UHFFFAOYSA-N
XLogP2.76
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol?
The IUPAC name of 2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol (CID 90822100) is 2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol.
What is the SMILES notation for 2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol?
The canonical SMILES for 2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol is OC1c2cc(CC3CO3)ccc2Oc2ccc(CC3CO3)cc21.
What is the InChIKey of 2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol?
The InChIKey is KFXUQRZXJRWFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c20-19-15-7-11(5-13-9-21-13)1-3-17(15)23-18-4-2-12(8-16(18)19)6-14-10-22-14/h1-4,7-8,13-14,19-20H,5-6,9-10H2.
What are the key properties of 2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol?
2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol has a molecular weight of 310.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(oxiran-2-ylmethyl)-9H-xanthen-9-ol is sourced from PubChem (CID 90822100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).