phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone

C42H30O6 — CID 99695401

IUPACphenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@H]2O[C@@H]1c1cc3c(cc12)[C@H]1O[C@H]3[C@@H](C(=O)c2ccccc2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C42H30O6/c43-35(23-13-5-1-6-14-23)31-32(36(44)24-15-7-2-8-16-24)40-28-22-30-29(21-27(28)39(31)47-40)41-33(37(45)25-17-9-3-10-18-25)34(42(30)48-41)38(46)26-19-11-4-12-20-26/h1-22,31-34,39-42H/t31-,32-,33-,34+,39-,40+,41+,42+/m0/s1
InChIKeyBRXSUDPDZCGKBW-VALUBANQSA-N
MW630.70 g/mol
LogP7.93
Rot. Bonds8

About phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone

phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone (PubChem CID 99695401) has the molecular formula C42H30O6 and a molecular weight of 630.70 g/mol. Its IUPAC name is phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone.

Molecular Properties

Compound Namephenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone
PubChem CID99695401
Molecular FormulaC42H30O6
Molecular Weight630.70 g/mol
Exact Mass630.20
IUPAC Namephenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@H]2O[C@@H]1c1cc3c(cc12)[C@H]1O[C@H]3[C@@H](C(=O)c2ccccc2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C42H30O6/c43-35(23-13-5-1-6-14-23)31-32(36(44)24-15-7-2-8-16-24)40-28-22-30-29(21-27(28)39(31)47-40)41-33(37(45)25-17-9-3-10-18-25)34(42(30)48-41)38(46)26-19-11-4-12-20-26/h1-22,31-34,39-42H/t31-,32-,33-,34+,39-,40+,41+,42+/m0/s1
InChIKeyBRXSUDPDZCGKBW-VALUBANQSA-N
XLogP7.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone with MolForge

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Related Compounds

phenyl-[(1S,5R,6S,7R,8R,12S,13R,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone
CID 99693783
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
(14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate
CID 174180085
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
(2S,3S)-3-benzoyloxirane-2-carboxamide
CID 22806306
oxiran-2-yl(phenyl)methanone
CID 11788375
[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 46245357
(2,4-dihydroxyoxolan-3-yl)-phenylmethanone
CID 174518097
[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-phenylmethanone
CID 101254811

Frequently Asked Questions

What is the IUPAC name of phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone?
The IUPAC name of phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone (CID 99695401) is phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone.
What is the SMILES notation for phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone?
The canonical SMILES for phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone is O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@H]2O[C@@H]1c1cc3c(cc12)[C@H]1O[C@H]3[C@@H](C(=O)c2ccccc2)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone?
The InChIKey is BRXSUDPDZCGKBW-VALUBANQSA-N. The full InChI is InChI=1S/C42H30O6/c43-35(23-13-5-1-6-14-23)31-32(36(44)24-15-7-2-8-16-24)40-28-22-30-29(21-27(28)39(31)47-40)41-33(37(45)25-17-9-3-10-18-25)34(42(30)48-41)38(46)26-19-11-4-12-20-26/h1-22,31-34,39-42H/t31-,32-,33-,34+,39-,40+,41+,42+/m0/s1.
What are the key properties of phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone?
phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone has a molecular weight of 630.70 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(1S,5R,6R,7R,8S,12S,13S,14R)-7,13,14-tribenzoyl-15,16-dioxapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trien-6-yl]methanone is sourced from PubChem (CID 99695401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).