(3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one

C21H28O9 — CID 11654755

IUPAC(3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCOc1ccc([C@H](O)[C@@H]2C(=O)OCC[C@H]2[C@@H]2O[C@@](C)(OC)[C@](C)(OC)OC2=O)cc1
InChIInChI=1S/C21H28O9/c1-20(26-4)21(2,27-5)30-19(24)17(29-20)14-10-11-28-18(23)15(14)16(22)12-6-8-13(25-3)9-7-12/h6-9,14-17,22H,10-11H2,1-5H3/t14-,15-,16+,17+,20-,21-/m1/s1
InChIKeyLITPFZFLDUFCCB-DNUSTOCVSA-N
MW424.45 g/mol
LogP1.58
Rot. Bonds6

About (3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one

(3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (PubChem CID 11654755) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is (3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
PubChem CID11654755
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name(3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCOc1ccc([C@H](O)[C@@H]2C(=O)OCC[C@H]2[C@@H]2O[C@@](C)(OC)[C@](C)(OC)OC2=O)cc1
InChIInChI=1S/C21H28O9/c1-20(26-4)21(2,27-5)30-19(24)17(29-20)14-10-11-28-18(23)15(14)16(22)12-6-8-13(25-3)9-7-12/h6-9,14-17,22H,10-11H2,1-5H3/t14-,15-,16+,17+,20-,21-/m1/s1
InChIKeyLITPFZFLDUFCCB-DNUSTOCVSA-N
XLogP1.58
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The IUPAC name of (3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (CID 11654755) is (3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one.
What is the SMILES notation for (3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The canonical SMILES for (3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is COc1ccc([C@H](O)[C@@H]2C(=O)OCC[C@H]2[C@@H]2O[C@@](C)(OC)[C@](C)(OC)OC2=O)cc1.
What is the InChIKey of (3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The InChIKey is LITPFZFLDUFCCB-DNUSTOCVSA-N. The full InChI is InChI=1S/C21H28O9/c1-20(26-4)21(2,27-5)30-19(24)17(29-20)14-10-11-28-18(23)15(14)16(22)12-6-8-13(25-3)9-7-12/h6-9,14-17,22H,10-11H2,1-5H3/t14-,15-,16+,17+,20-,21-/m1/s1.
What are the key properties of (3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
(3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one has a molecular weight of 424.45 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-3-[(3R,4R)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is sourced from PubChem (CID 11654755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).