(1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

C17H14O4 — CID 134920494

IUPAC(1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@@H](C(=O)c3ccccc31)[C@H](c1ccccc1)O2
InChIInChI=1S/C17H14O4/c1-19-17-13-10-6-5-9-12(13)14(18)16(21-17)15(20-17)11-7-3-2-4-8-11/h2-10,15-16H,1H3/t15-,16-,17-/m0/s1
InChIKeyTXBRKJDKUBQJFA-ULQDDVLXSA-N
MW282.30 g/mol
LogP2.80
Rot. Bonds2

About (1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

(1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 134920494) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID134920494
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@@H](C(=O)c3ccccc31)[C@H](c1ccccc1)O2
InChIInChI=1S/C17H14O4/c1-19-17-13-10-6-5-9-12(13)14(18)16(21-17)15(20-17)11-7-3-2-4-8-11/h2-10,15-16H,1H3/t15-,16-,17-/m0/s1
InChIKeyTXBRKJDKUBQJFA-ULQDDVLXSA-N
XLogP2.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
CID 10706216
(1R,13S)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
CID 46854652
[(2R,3R)-3-[(1S)-1-benzoyloxy-5-methylhexyl]-4-oxooxolan-2-yl]methyl benzoate
CID 163188057
(13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione
CID 24871419
(1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 11313933
(1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 102277256
[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 11153319
13-Methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
CID 21668715
trans-2,2-Dimethyl-4-p-methylbenzoyl-5-phenyl-1,3-dioxolane
CID 129705536
7H-3,11b-Epoxy-2H-naphtho(1,2-b)(1,4)dioxepin-7-one, 6-cyclohexyl-3,4-dihydro-
CID 341853
Spiro[5H-furo[3,2-b]naphtho[2,3-d]pyran-5,2'-[2H]pyran]-2,6,11(3H)-trione, 3',3a,4',5',6',11b-hexahydro-6'-methyl-
CID 369540
(1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione
CID 11090520

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 134920494) is (1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CO[C@@]12O[C@@H](C(=O)c3ccccc31)[C@H](c1ccccc1)O2.
What is the InChIKey of (1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is TXBRKJDKUBQJFA-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H14O4/c1-19-17-13-10-6-5-9-12(13)14(18)16(21-17)15(20-17)11-7-3-2-4-8-11/h2-10,15-16H,1H3/t15-,16-,17-/m0/s1.
What are the key properties of (1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 282.30 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-1-methoxy-10-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 134920494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).