(1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone

C20H18O6 — CID 134864918

IUPAC(1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone
SMILESCC1=CC(=O)C(=O)[C@@]2(C)C1=C[C@H]1OC(=O)CC3=C(C)C(=O)C(=O)[C@@H]2[C@]31C
InChIInChI=1S/C20H18O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h5-6,13,17H,7H2,1-4H3/t13-,17-,19-,20+/m1/s1
InChIKeyAEBQRSDRDGLHNQ-HSGBFHSBSA-N
MW354.36 g/mol
LogP1.44
Rot. Bonds

About (1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone

(1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone (PubChem CID 134864918) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone.

Molecular Properties

Compound Name(1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone
PubChem CID134864918
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone
SMILESCC1=CC(=O)C(=O)[C@@]2(C)C1=C[C@H]1OC(=O)CC3=C(C)C(=O)C(=O)[C@@H]2[C@]31C
InChIInChI=1S/C20H18O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h5-6,13,17H,7H2,1-4H3/t13-,17-,19-,20+/m1/s1
InChIKeyAEBQRSDRDGLHNQ-HSGBFHSBSA-N
XLogP1.44
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone with MolForge

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Related Compounds

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Columbaridione
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methyl (4aR,10aS)-9-methoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 155514899
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CID 155525423
methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 155544562
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CID 46883443
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CID 156012801
(1S,9R,12S,16S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
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CID 323275
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CID 15479301
methyl (1R,6S,8S)-12-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone?
The IUPAC name of (1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone (CID 134864918) is (1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone.
What is the SMILES notation for (1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone?
The canonical SMILES for (1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone is CC1=CC(=O)C(=O)[C@@]2(C)C1=C[C@H]1OC(=O)CC3=C(C)C(=O)C(=O)[C@@H]2[C@]31C.
What is the InChIKey of (1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone?
The InChIKey is AEBQRSDRDGLHNQ-HSGBFHSBSA-N. The full InChI is InChI=1S/C20H18O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h5-6,13,17H,7H2,1-4H3/t13-,17-,19-,20+/m1/s1.
What are the key properties of (1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone?
(1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone has a molecular weight of 354.36 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R,17R)-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,7,13-triene-3,4,11,15,16-pentone is sourced from PubChem (CID 134864918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).