[(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate

C34H23FO4 — CID 10791916

IUPAC[(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate
SMILESO=C(O[C@@H]1c2c(F)c3ccc4cccc5ccc(c2CC[C@H]1OC(=O)c1ccccc1)c3c45)c1ccccc1
InChIInChI=1S/C34H23FO4/c35-31-26-17-15-21-13-7-12-20-14-16-24(29(26)28(20)21)25-18-19-27(38-33(36)22-8-3-1-4-9-22)32(30(25)31)39-34(37)23-10-5-2-6-11-23/h1-17,27,32H,18-19H2/t27-,32+/m1/s1
InChIKeyKLCTYXPWWUHUEB-ZUKKLESISA-N
MW514.55 g/mol
LogP7.79
Rot. Bonds4

About [(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate

[(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate (PubChem CID 10791916) has the molecular formula C34H23FO4 and a molecular weight of 514.55 g/mol. Its IUPAC name is [(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate.

Molecular Properties

Compound Name[(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate
PubChem CID10791916
Molecular FormulaC34H23FO4
Molecular Weight514.55 g/mol
Exact Mass514.16
IUPAC Name[(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate
SMILESO=C(O[C@@H]1c2c(F)c3ccc4cccc5ccc(c2CC[C@H]1OC(=O)c1ccccc1)c3c45)c1ccccc1
InChIInChI=1S/C34H23FO4/c35-31-26-17-15-21-13-7-12-20-14-16-24(29(26)28(20)21)25-18-19-27(38-33(36)22-8-3-1-4-9-22)32(30(25)31)39-34(37)23-10-5-2-6-11-23/h1-17,27,32H,18-19H2/t27-,32+/m1/s1
InChIKeyKLCTYXPWWUHUEB-ZUKKLESISA-N
XLogP7.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[(3R,7R,8R,9R)-9-benzoyloxy-5-phenyl-4,6-dioxa-5-borahexacyclo[13.6.2.02,10.03,7.012,22.019,23]tricosa-1(22),2(10),11,13,15(23),16,18,20-octaen-8-yl] benzoate
CID 15981790
[5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate
CID 101107662
(2,3-dibenzoylpyren-1-yl)-phenylmethanone
CID 87274326
(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
[(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126284826
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1R,8S)-16-benzoyloxy-3,10-difluoro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673882
CID 89325839
CID 89325839
[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
CID 129392345

Frequently Asked Questions

What is the IUPAC name of [(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate?
The IUPAC name of [(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate (CID 10791916) is [(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate.
What is the SMILES notation for [(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate?
The canonical SMILES for [(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate is O=C(O[C@@H]1c2c(F)c3ccc4cccc5ccc(c2CC[C@H]1OC(=O)c1ccccc1)c3c45)c1ccccc1.
What is the InChIKey of [(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate?
The InChIKey is KLCTYXPWWUHUEB-ZUKKLESISA-N. The full InChI is InChI=1S/C34H23FO4/c35-31-26-17-15-21-13-7-12-20-14-16-24(29(26)28(20)21)25-18-19-27(38-33(36)22-8-3-1-4-9-22)32(30(25)31)39-34(37)23-10-5-2-6-11-23/h1-17,27,32H,18-19H2/t27-,32+/m1/s1.
What are the key properties of [(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate?
[(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate has a molecular weight of 514.55 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate is sourced from PubChem (CID 10791916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).