1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene

C31H34O5 — CID 58746982

IUPAC1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene
SMILESCc1c(C)c2c(c(C)c1OCC1CO1)C(c1ccccc1)c1c(C)c(OCC3CO3)c(C)c(C)c1O2
InChIInChI=1S/C31H34O5/c1-16-18(3)30-25(20(5)28(16)34-14-23-12-32-23)27(22-10-8-7-9-11-22)26-21(6)29(35-15-24-13-33-24)17(2)19(4)31(26)36-30/h7-11,23-24,27H,12-15H2,1-6H3
InChIKeyCCYZSFPSPHPQPQ-UHFFFAOYSA-N
MW486.61 g/mol
LogP6.38
Rot. Bonds7

About 1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene

1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene (PubChem CID 58746982) has the molecular formula C31H34O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene.

Molecular Properties

Compound Name1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene
PubChem CID58746982
Molecular FormulaC31H34O5
Molecular Weight486.61 g/mol
Exact Mass486.24
IUPAC Name1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene
SMILESCc1c(C)c2c(c(C)c1OCC1CO1)C(c1ccccc1)c1c(C)c(OCC3CO3)c(C)c(C)c1O2
InChIInChI=1S/C31H34O5/c1-16-18(3)30-25(20(5)28(16)34-14-23-12-32-23)27(22-10-8-7-9-11-22)26-21(6)29(35-15-24-13-33-24)17(2)19(4)31(26)36-30/h7-11,23-24,27H,12-15H2,1-6H3
InChIKeyCCYZSFPSPHPQPQ-UHFFFAOYSA-N
XLogP6.38
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene?
The IUPAC name of 1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene (CID 58746982) is 1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene.
What is the SMILES notation for 1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene?
The canonical SMILES for 1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene is Cc1c(C)c2c(c(C)c1OCC1CO1)C(c1ccccc1)c1c(C)c(OCC3CO3)c(C)c(C)c1O2.
What is the InChIKey of 1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene?
The InChIKey is CCYZSFPSPHPQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O5/c1-16-18(3)30-25(20(5)28(16)34-14-23-12-32-23)27(22-10-8-7-9-11-22)26-21(6)29(35-15-24-13-33-24)17(2)19(4)31(26)36-30/h7-11,23-24,27H,12-15H2,1-6H3.
What are the key properties of 1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene?
1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene has a molecular weight of 486.61 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6,8-hexamethyl-2,7-bis(oxiran-2-ylmethoxy)-9-phenyl-9H-xanthene is sourced from PubChem (CID 58746982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).