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

C20H26O8 — CID 11661174

IUPAC(3S,5R,6R)-3-[(3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCO[C@]1(C)OC(=O)[C@H]([C@@H]2CCOC(=O)[C@H]2[C@H](O)c2ccccc2)O[C@@]1(C)OC
InChIInChI=1S/C20H26O8/c1-19(24-3)20(2,25-4)28-18(23)16(27-19)13-10-11-26-17(22)14(13)15(21)12-8-6-5-7-9-12/h5-9,13-16,21H,10-11H2,1-4H3/t13-,14-,15-,16+,19-,20-/m1/s1
InChIKeyPZPRLMMJXIYTMT-OQTPBVATSA-N
MW394.42 g/mol
LogP1.57
Rot. Bonds5

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

(3S,5R,6R)-3-[(3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (PubChem CID 11661174) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is (3S,5R,6R)-3-[(3R,4R)-3-[(S)-hydroxy(phenyl)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-[(S)-hydroxy(phenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
PubChem CID11661174
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name(3S,5R,6R)-3-[(3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
SMILESCO[C@]1(C)OC(=O)[C@H]([C@@H]2CCOC(=O)[C@H]2[C@H](O)c2ccccc2)O[C@@]1(C)OC
InChIInChI=1S/C20H26O8/c1-19(24-3)20(2,25-4)28-18(23)16(27-19)13-10-11-26-17(22)14(13)15(21)12-8-6-5-7-9-12/h5-9,13-16,21H,10-11H2,1-4H3/t13-,14-,15-,16+,19-,20-/m1/s1
InChIKeyPZPRLMMJXIYTMT-OQTPBVATSA-N
XLogP1.57
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
(4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one
CID 101159608
(4S)-4-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one
CID 11551760
methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate
CID 139260373
(1S,5R,6S,7R,8S,12S,14S,15S)-14,15-dimethoxy-14,15-dimethyl-6,7-diphenyl-3,10,13,16-tetraoxatricyclo[10.4.0.05,8]hexadecane-4,9-dione
CID 10625076
(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one
CID 71415044
(5E)-6-ethenyl-13,14-dimethoxy-13,14-dimethyl-3,9,12,15-tetraoxabicyclo[9.4.0]pentadec-5-ene-2,10-dione
CID 135061434
(5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one
CID 102090853
(3S,4R)-3,4-diphenyloxan-2-one
CID 102139812
3-(4-methoxyphenyl)-N,N-dimethyl-3-(2-oxooxolan-3-yl)-2-phenylpropanamide
CID 15864451
(1R,7Z,15R,17R,18R)-17,18-dimethoxy-17,18-dimethyl-9-methylidene-3,13,16,19-tetraoxabicyclo[13.4.0]nonadec-7-ene-2,14-dione
CID 101361506
(6R,7R,15R)-15-[(R)-hydroxy(phenyl)methyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10712713

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-3-[(3R,4R)-3-[(S)-hydroxy(phenyl)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-[(S)-hydroxy(phenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one (CID 11661174) is (3S,5R,6R)-3-[(3R,4R)-3-[(S)-hydroxy(phenyl)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-[(S)-hydroxy(phenyl)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-[(S)-hydroxy(phenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is CO[C@]1(C)OC(=O)[C@H]([C@@H]2CCOC(=O)[C@H]2[C@H](O)c2ccccc2)O[C@@]1(C)OC.
What is the InChIKey of (3S,5R,6R)-3-[(3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
The InChIKey is PZPRLMMJXIYTMT-OQTPBVATSA-N. The full InChI is InChI=1S/C20H26O8/c1-19(24-3)20(2,25-4)28-18(23)16(27-19)13-10-11-26-17(22)14(13)15(21)12-8-6-5-7-9-12/h5-9,13-16,21H,10-11H2,1-4H3/t13-,14-,15-,16+,19-,20-/m1/s1.
What are the key properties of (3S,5R,6R)-3-[(3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one?
(3S,5R,6R)-3-[(3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one has a molecular weight of 394.42 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-3-[(3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one is sourced from PubChem (CID 11661174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).