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

C19H18O5 — CID 11347954

IUPAC(1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@@H](COCc3ccccc3)[C@@H](O1)C(=O)c1ccccc12
InChIInChI=1S/C19H18O5/c1-21-19-15-10-6-5-9-14(15)17(20)18(24-19)16(23-19)12-22-11-13-7-3-2-4-8-13/h2-10,16,18H,11-12H2,1H3/t16-,18+,19-/m0/s1
InChIKeyFTDLSSVEQLUDFH-UHOSZYNNSA-N
MW326.35 g/mol
LogP2.64
Rot. Bonds5

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

(1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 11347954) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID11347954
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@@H](COCc3ccccc3)[C@@H](O1)C(=O)c1ccccc12
InChIInChI=1S/C19H18O5/c1-21-19-15-10-6-5-9-14(15)17(20)18(24-19)16(23-19)12-22-11-13-7-3-2-4-8-13/h2-10,16,18H,11-12H2,1H3/t16-,18+,19-/m0/s1
InChIKeyFTDLSSVEQLUDFH-UHOSZYNNSA-N
XLogP2.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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CID 44323969
ethyl 2-[(1S,3S)-5,10-dioxo-1-(phenylmethoxymethyl)-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 42624567
[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926917
(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
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(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
[(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
1,1'-Dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione
CID 14896687

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 11347954) is (1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CO[C@@]12O[C@@H](COCc3ccccc3)[C@@H](O1)C(=O)c1ccccc12.
What is the InChIKey of (1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is FTDLSSVEQLUDFH-UHOSZYNNSA-N. The full InChI is InChI=1S/C19H18O5/c1-21-19-15-10-6-5-9-14(15)17(20)18(24-19)16(23-19)12-22-11-13-7-3-2-4-8-13/h2-10,16,18H,11-12H2,1H3/t16-,18+,19-/m0/s1.
What are the key properties of (1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 326.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 11347954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).