4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate

C33H28O9 — CID 87119690

IUPAC4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate
SMILESO=C(OCC1CO1)OC(=O)OCC1CO1.Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C25H18O2.C8H10O7/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;9-7(13-3-5-1-11-5)15-8(10)14-4-6-2-12-6/h1-16,26-27H;5-6H,1-4H2
InChIKeyBVDHQCCLGQRDKG-UHFFFAOYSA-N
MW568.58 g/mol
LogP5.53
Rot. Bonds6

About 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate

4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate (PubChem CID 87119690) has the molecular formula C33H28O9 and a molecular weight of 568.58 g/mol. Its IUPAC name is 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate.

Molecular Properties

Compound Name4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate
PubChem CID87119690
Molecular FormulaC33H28O9
Molecular Weight568.58 g/mol
Exact Mass568.17
IUPAC Name4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate
SMILESO=C(OCC1CO1)OC(=O)OCC1CO1.Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C25H18O2.C8H10O7/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;9-7(13-3-5-1-11-5)15-8(10)14-4-6-2-12-6/h1-16,26-27H;5-6H,1-4H2
InChIKeyBVDHQCCLGQRDKG-UHFFFAOYSA-N
XLogP5.53
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.58
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate?
The IUPAC name of 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate (CID 87119690) is 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate.
What is the SMILES notation for 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate?
The canonical SMILES for 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate is O=C(OCC1CO1)OC(=O)OCC1CO1.Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate?
The InChIKey is BVDHQCCLGQRDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O2.C8H10O7/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;9-7(13-3-5-1-11-5)15-8(10)14-4-6-2-12-6/h1-16,26-27H;5-6H,1-4H2.
What are the key properties of 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate?
4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate has a molecular weight of 568.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;oxiran-2-ylmethoxycarbonyl oxiran-2-ylmethyl carbonate is sourced from PubChem (CID 87119690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).