(1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one

C21H20O7 — CID 10548038

IUPAC(1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one
SMILESCOc1cc(C[C@]23C[C@@H]4CC(=O)[C@@]2(O)C[C@@](c2ccccc2)(O4)O3)oc(=O)c1
InChIInChI=1S/C21H20O7/c1-25-14-7-15(26-18(23)9-14)10-19-11-16-8-17(22)20(19,24)12-21(27-16,28-19)13-5-3-2-4-6-13/h2-7,9,16,24H,8,10-12H2,1H3/t16-,19-,20-,21+/m0/s1
InChIKeyAMKBZANFPJYUOK-LRGNLBRXSA-N
MW384.38 g/mol
LogP1.70
Rot. Bonds4

About (1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one

(1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one (PubChem CID 10548038) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one.

Molecular Properties

Compound Name(1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one
PubChem CID10548038
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one
SMILESCOc1cc(C[C@]23C[C@@H]4CC(=O)[C@@]2(O)C[C@@](c2ccccc2)(O4)O3)oc(=O)c1
InChIInChI=1S/C21H20O7/c1-25-14-7-15(26-18(23)9-14)10-19-11-16-8-17(22)20(19,24)12-21(27-16,28-19)13-5-3-2-4-6-13/h2-7,9,16,24H,8,10-12H2,1H3/t16-,19-,20-,21+/m0/s1
InChIKeyAMKBZANFPJYUOK-LRGNLBRXSA-N
XLogP1.70
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one?
The IUPAC name of (1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one (CID 10548038) is (1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one.
What is the SMILES notation for (1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one?
The canonical SMILES for (1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one is COc1cc(C[C@]23C[C@@H]4CC(=O)[C@@]2(O)C[C@@](c2ccccc2)(O4)O3)oc(=O)c1.
What is the InChIKey of (1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one?
The InChIKey is AMKBZANFPJYUOK-LRGNLBRXSA-N. The full InChI is InChI=1S/C21H20O7/c1-25-14-7-15(26-18(23)9-14)10-19-11-16-8-17(22)20(19,24)12-21(27-16,28-19)13-5-3-2-4-6-13/h2-7,9,16,24H,8,10-12H2,1H3/t16-,19-,20-,21+/m0/s1.
What are the key properties of (1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one?
(1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one has a molecular weight of 384.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,8R)-3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one is sourced from PubChem (CID 10548038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).