(3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one

C21H20O4 — CID 98050771

IUPAC(3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one
SMILESCOc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)[C@@H]1[C@@H](O2)C1(C)C
InChIInChI=1S/C21H20O4/c1-21(2)18-17-15(25-20(18)21)10-14(23-3)16-12(22)9-13(24-19(16)17)11-7-5-4-6-8-11/h4-8,10,13,18,20H,9H2,1-3H3/t13-,18-,20-/m1/s1
InChIKeyNGRRXMZEVSBATO-CFSSXQINSA-N
MW336.39 g/mol
LogP4.29
Rot. Bonds2

About (3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one

(3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one (PubChem CID 98050771) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one.

Molecular Properties

Compound Name(3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one
PubChem CID98050771
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one
SMILESCOc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)[C@@H]1[C@@H](O2)C1(C)C
InChIInChI=1S/C21H20O4/c1-21(2)18-17-15(25-20(18)21)10-14(23-3)16-12(22)9-13(24-19(16)17)11-7-5-4-6-8-11/h4-8,10,13,18,20H,9H2,1-3H3/t13-,18-,20-/m1/s1
InChIKeyNGRRXMZEVSBATO-CFSSXQINSA-N
XLogP4.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one with MolForge

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Related Compounds

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(2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
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CID 155537241
7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
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CID 42608067
(2S)-8-[5-[(2S)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163039099
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 40577064
(2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
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Frequently Asked Questions

What is the IUPAC name of (3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one?
The IUPAC name of (3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one (CID 98050771) is (3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one.
What is the SMILES notation for (3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one?
The canonical SMILES for (3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one is COc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)[C@@H]1[C@@H](O2)C1(C)C.
What is the InChIKey of (3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one?
The InChIKey is NGRRXMZEVSBATO-CFSSXQINSA-N. The full InChI is InChI=1S/C21H20O4/c1-21(2)18-17-15(25-20(18)21)10-14(23-3)16-12(22)9-13(24-19(16)17)11-7-5-4-6-8-11/h4-8,10,13,18,20H,9H2,1-3H3/t13-,18-,20-/m1/s1.
What are the key properties of (3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one?
(3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one has a molecular weight of 336.39 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one is sourced from PubChem (CID 98050771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).