(1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one

C31H24O3 — CID 11640841

IUPAC(1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@@H](C(=O)c3ccccc31)[C@]1(c3ccccc3)[C@@H](c3ccccc3)[C@]21c1ccccc1
InChIInChI=1S/C31H24O3/c1-33-31-25-20-12-11-19-24(25)26(32)28(34-31)29(22-15-7-3-8-16-22)27(21-13-5-2-6-14-21)30(29,31)23-17-9-4-10-18-23/h2-20,27-28H,1H3/t27-,28+,29+,30+,31-/m1/s1
InChIKeyDUQSZMQIKXWHCG-MOUVJORGSA-N
MW444.53 g/mol
LogP5.75
Rot. Bonds4

About (1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one

(1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one (PubChem CID 11640841) has the molecular formula C31H24O3 and a molecular weight of 444.53 g/mol. Its IUPAC name is (1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
PubChem CID11640841
Molecular FormulaC31H24O3
Molecular Weight444.53 g/mol
Exact Mass444.17
IUPAC Name(1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@@H](C(=O)c3ccccc31)[C@]1(c3ccccc3)[C@@H](c3ccccc3)[C@]21c1ccccc1
InChIInChI=1S/C31H24O3/c1-33-31-25-20-12-11-19-24(25)26(32)28(34-31)29(22-15-7-3-8-16-22)27(21-13-5-2-6-14-21)30(29,31)23-17-9-4-10-18-23/h2-20,27-28H,1H3/t27-,28+,29+,30+,31-/m1/s1
InChIKeyDUQSZMQIKXWHCG-MOUVJORGSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one with MolForge

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Related Compounds

(1R,9R,10S,12R)-1-methoxy-10,12-diphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
CID 11610338
(1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one
CID 11654030
(1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione
CID 155931100
(3S)-3-methoxy-3-phenyl-2-benzofuran-1-one
CID 1224663
(1S,8S,9R,11R)-1,8,9,10,11-pentakis-phenyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 98509228
(1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13479095
(1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one
CID 93012418
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
(1S,9S,10R)-1-methoxy-11-methyl-9,10-diphenyl-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 10499461
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396
(4S,5S)-2-methoxy-2-methyl-4,5-diphenyl-1,3-dioxolane
CID 14972315
3-benzyl-3-methoxy-2-benzofuran-1-one
CID 12637272

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one?
The IUPAC name of (1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one (CID 11640841) is (1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one.
What is the SMILES notation for (1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one?
The canonical SMILES for (1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one is CO[C@@]12O[C@@H](C(=O)c3ccccc31)[C@]1(c3ccccc3)[C@@H](c3ccccc3)[C@]21c1ccccc1.
What is the InChIKey of (1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one?
The InChIKey is DUQSZMQIKXWHCG-MOUVJORGSA-N. The full InChI is InChI=1S/C31H24O3/c1-33-31-25-20-12-11-19-24(25)26(32)28(34-31)29(22-15-7-3-8-16-22)27(21-13-5-2-6-14-21)30(29,31)23-17-9-4-10-18-23/h2-20,27-28H,1H3/t27-,28+,29+,30+,31-/m1/s1.
What are the key properties of (1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one?
(1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one has a molecular weight of 444.53 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one is sourced from PubChem (CID 11640841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).