2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane

C33H30O2 — CID 20668938

IUPAC2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane
SMILESCC1OC1c1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(CC5CO5)cc4)ccc2C3(C)C)cc1
InChIInChI=1S/C33H30O2/c1-20-32(35-20)24-10-8-23(9-11-24)26-13-15-31-29(18-26)28-17-25(12-14-30(28)33(31,2)3)22-6-4-21(5-7-22)16-27-19-34-27/h4-15,17-18,20,27,32H,16,19H2,1-3H3
InChIKeyXFJPKJUTHCOZSA-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.73
Rot. Bonds5

About 2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane

2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane (PubChem CID 20668938) has the molecular formula C33H30O2 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane
PubChem CID20668938
Molecular FormulaC33H30O2
Molecular Weight458.60 g/mol
Exact Mass458.22
IUPAC Name2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane
SMILESCC1OC1c1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(CC5CO5)cc4)ccc2C3(C)C)cc1
InChIInChI=1S/C33H30O2/c1-20-32(35-20)24-10-8-23(9-11-24)26-13-15-31-29(18-26)28-17-25(12-14-30(28)33(31,2)3)22-6-4-21(5-7-22)16-27-19-34-27/h4-15,17-18,20,27,32H,16,19H2,1-3H3
InChIKeyXFJPKJUTHCOZSA-UHFFFAOYSA-N
XLogP7.73
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane?
The IUPAC name of 2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane (CID 20668938) is 2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane.
What is the SMILES notation for 2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane?
The canonical SMILES for 2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane is CC1OC1c1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(CC5CO5)cc4)ccc2C3(C)C)cc1.
What is the InChIKey of 2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane?
The InChIKey is XFJPKJUTHCOZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O2/c1-20-32(35-20)24-10-8-23(9-11-24)26-13-15-31-29(18-26)28-17-25(12-14-30(28)33(31,2)3)22-6-4-21(5-7-22)16-27-19-34-27/h4-15,17-18,20,27,32H,16,19H2,1-3H3.
What are the key properties of 2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane?
2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane has a molecular weight of 458.60 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9,9-dimethyl-6-[4-(oxiran-2-ylmethyl)phenyl]fluoren-3-yl]phenyl]-3-methyloxirane is sourced from PubChem (CID 20668938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).