(3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C16H22O6 — CID 14752595

IUPAC(3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCCOC1(c2ccccc2)O[C@H]2[C@H](O)[C@H](OC)O[C@@H](C)[C@H]2O1
InChIInChI=1S/C16H22O6/c1-4-19-16(11-8-6-5-7-9-11)21-13-10(2)20-15(18-3)12(17)14(13)22-16/h5-10,12-15,17H,4H2,1-3H3/t10-,12-,13+,14-,15+,16?/m0/s1
InChIKeyLJXDMZMYWZOAHM-RNUSBNJVSA-N
MW310.35 g/mol
LogP1.37
Rot. Bonds4

About (3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 14752595) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID14752595
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCCOC1(c2ccccc2)O[C@H]2[C@H](O)[C@H](OC)O[C@@H](C)[C@H]2O1
InChIInChI=1S/C16H22O6/c1-4-19-16(11-8-6-5-7-9-11)21-13-10(2)20-15(18-3)12(17)14(13)22-16/h5-10,12-15,17H,4H2,1-3H3/t10-,12-,13+,14-,15+,16?/m0/s1
InChIKeyLJXDMZMYWZOAHM-RNUSBNJVSA-N
XLogP1.37
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Related Compounds

(3aS,4R,6S)-6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 163285390
(1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol
CID 162408764
(1S,3R,4R,6S,7S,8R,10S)-1,6,10-trimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol
CID 10519586
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 100999825
(3aR,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102531037
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
(2S,3R,4R,5S,6R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 12904923
(2R,3R,5S)-2-methoxy-6-methyloxane-3,4,5-triol
CID 155602482
(2R,5R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 59892948
2-ethoxy-2-phenyl-1,3-dioxane
CID 86143567

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 14752595) is (3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CCOC1(c2ccccc2)O[C@H]2[C@H](O)[C@H](OC)O[C@@H](C)[C@H]2O1.
What is the InChIKey of (3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is LJXDMZMYWZOAHM-RNUSBNJVSA-N. The full InChI is InChI=1S/C16H22O6/c1-4-19-16(11-8-6-5-7-9-11)21-13-10(2)20-15(18-3)12(17)14(13)22-16/h5-10,12-15,17H,4H2,1-3H3/t10-,12-,13+,14-,15+,16?/m0/s1.
What are the key properties of (3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 310.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,7S,7aS)-2-ethoxy-6-methoxy-4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 14752595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).