(1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one

C17H16O4 — CID 98556781

IUPAC(1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one
SMILESCOC1(OC)c2ccccc2C(=O)[C@]23O[C@@]12[C@H]1C=C[C@H]3C1
InChIInChI=1S/C17H16O4/c1-19-17(20-2)13-6-4-3-5-12(13)14(18)15-10-7-8-11(9-10)16(15,17)21-15/h3-8,10-11H,9H2,1-2H3/t10-,11-,15-,16+/m0/s1
InChIKeyHDVTWIYFZNNBMC-KUDNYVPYSA-N
MW284.31 g/mol
LogP2.04
Rot. Bonds2

About (1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one

(1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one (PubChem CID 98556781) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one.

Molecular Properties

Compound Name(1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one
PubChem CID98556781
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one
SMILESCOC1(OC)c2ccccc2C(=O)[C@]23O[C@@]12[C@H]1C=C[C@H]3C1
InChIInChI=1S/C17H16O4/c1-19-17(20-2)13-6-4-3-5-12(13)14(18)15-10-7-8-11(9-10)16(15,17)21-15/h3-8,10-11H,9H2,1-2H3/t10-,11-,15-,16+/m0/s1
InChIKeyHDVTWIYFZNNBMC-KUDNYVPYSA-N
XLogP2.04
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one with MolForge

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Related Compounds

(1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one
CID 124923825
(1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
CID 99641371
pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
CID 56695141
3'-methoxy-3'-methylspiro[1,3-dihydroindene-2,2'-indene]-1'-one
CID 142663538
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
(1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one
CID 98557730
(3S)-3-methoxy-3-phenyl-2-benzofuran-1-one
CID 1224663
(4bR,5aS,9aR,10aS)-4b,10a-dihydroxy-5,10-dimethoxy-5a,6,7,8,9,9a-hexahydroindeno[1,2-b]quinoxalin-11-one
CID 7263915
(1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one
CID 102224583
(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
(1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 134997227
2-[(1S,2R)-2-fluorocyclopropyl]-3-methoxy-3-naphthalen-1-ylisoindol-1-one
CID 101343614

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one?
The IUPAC name of (1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one (CID 98556781) is (1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one.
What is the SMILES notation for (1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one?
The canonical SMILES for (1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one is COC1(OC)c2ccccc2C(=O)[C@]23O[C@@]12[C@H]1C=C[C@H]3C1.
What is the InChIKey of (1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one?
The InChIKey is HDVTWIYFZNNBMC-KUDNYVPYSA-N. The full InChI is InChI=1S/C17H16O4/c1-19-17(20-2)13-6-4-3-5-12(13)14(18)15-10-7-8-11(9-10)16(15,17)21-15/h3-8,10-11H,9H2,1-2H3/t10-,11-,15-,16+/m0/s1.
What are the key properties of (1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one?
(1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one has a molecular weight of 284.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one is sourced from PubChem (CID 98556781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).