(3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C30H34O7 — CID 126970029

IUPAC(3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCOc1ccc(O[C@H]2O[C@H](COCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C30H34O7/c1-30(2)36-26-25(20-32-18-21-10-6-4-7-11-21)35-29(34-24-16-14-23(31-3)15-17-24)28(27(26)37-30)33-19-22-12-8-5-9-13-22/h4-17,25-29H,18-20H2,1-3H3/t25-,26+,27+,28-,29+/m1/s1
InChIKeyPGZOKVMOUQDWPV-LLQHYSMESA-N
MW506.60 g/mol
LogP5.12
Rot. Bonds10

About (3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 126970029) has the molecular formula C30H34O7 and a molecular weight of 506.60 g/mol. Its IUPAC name is (3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID126970029
Molecular FormulaC30H34O7
Molecular Weight506.60 g/mol
Exact Mass506.23
IUPAC Name(3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCOc1ccc(O[C@H]2O[C@H](COCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C30H34O7/c1-30(2)36-26-25(20-32-18-21-10-6-4-7-11-21)35-29(34-24-16-14-23(31-3)15-17-24)28(27(26)37-30)33-19-22-12-8-5-9-13-22/h4-17,25-29H,18-20H2,1-3H3/t25-,26+,27+,28-,29+/m1/s1
InChIKeyPGZOKVMOUQDWPV-LLQHYSMESA-N
XLogP5.12
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran with MolForge

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Related Compounds

(3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14411549
2-[[(3aS,4R,6R,7R,7aS)-7-[(4-methoxyphenyl)methoxy]-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]ethyl-trimethylsilane
CID 25223673
(3aS,4R,6S,7R,7aS)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 11766072
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
(2S,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10769142
(2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde
CID 10555028
(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 100977160
(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 10005883
[(2R,3R,4S,5R,6R)-2-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[(2S,3R,4R,5R,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-3-yl] benzoate
CID 102599459
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 126970029) is (3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is COc1ccc(O[C@H]2O[C@H](COCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is PGZOKVMOUQDWPV-LLQHYSMESA-N. The full InChI is InChI=1S/C30H34O7/c1-30(2)36-26-25(20-32-18-21-10-6-4-7-11-21)35-29(34-24-16-14-23(31-3)15-17-24)28(27(26)37-30)33-19-22-12-8-5-9-13-22/h4-17,25-29H,18-20H2,1-3H3/t25-,26+,27+,28-,29+/m1/s1.
What are the key properties of (3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 506.60 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 126970029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).