(3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C20H28O6 — CID 101398805

IUPAC(3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@@H]2O[C@@H](COC3CCCCO3)[C@@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C20H28O6/c1-20(2)25-18-17(23-12-14-8-4-3-5-9-14)15(24-19(18)26-20)13-22-16-10-6-7-11-21-16/h3-5,8-9,15-19H,6-7,10-13H2,1-2H3/t15-,16?,17+,18-,19-/m0/s1
InChIKeyWEBKWOYTQPXLQY-YOFPWHPASA-N
MW364.44 g/mol
LogP2.99
Rot. Bonds6

About (3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 101398805) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID101398805
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@@H]2O[C@@H](COC3CCCCO3)[C@@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C20H28O6/c1-20(2)25-18-17(23-12-14-8-4-3-5-9-14)15(24-19(18)26-20)13-22-16-10-6-7-11-21-16/h3-5,8-9,15-19H,6-7,10-13H2,1-2H3/t15-,16?,17+,18-,19-/m0/s1
InChIKeyWEBKWOYTQPXLQY-YOFPWHPASA-N
XLogP2.99
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 102233412
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 11004172
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one
CID 139464702
3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]propanenitrile
CID 10415501
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 101398805) is (3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC1(C)O[C@@H]2O[C@@H](COC3CCCCO3)[C@@H](OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of (3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is WEBKWOYTQPXLQY-YOFPWHPASA-N. The full InChI is InChI=1S/C20H28O6/c1-20(2)25-18-17(23-12-14-8-4-3-5-9-14)15(24-19(18)26-20)13-22-16-10-6-7-11-21-16/h3-5,8-9,15-19H,6-7,10-13H2,1-2H3/t15-,16?,17+,18-,19-/m0/s1.
What are the key properties of (3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 364.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 101398805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).