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

C16H22O6 — CID 91801303

IUPAC(3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCOCO[C@@H]1[C@H]2OC(c3ccccc3)O[C@H]2[C@H](OC)O[C@H]1C
InChIInChI=1S/C16H22O6/c1-10-12(19-9-17-2)13-14(16(18-3)20-10)22-15(21-13)11-7-5-4-6-8-11/h4-8,10,12-16H,9H2,1-3H3/t10-,12-,13+,14+,15?,16+/m0/s1
InChIKeyIAOGXGFCGBYCGQ-CJIPBLCVSA-N
MW310.35 g/mol
LogP1.85
Rot. Bonds5

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

(3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 91801303) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID91801303
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCOCO[C@@H]1[C@H]2OC(c3ccccc3)O[C@H]2[C@H](OC)O[C@H]1C
InChIInChI=1S/C16H22O6/c1-10-12(19-9-17-2)13-14(16(18-3)20-10)22-15(21-13)11-7-5-4-6-8-11/h4-8,10,12-16H,9H2,1-3H3/t10-,12-,13+,14+,15?,16+/m0/s1
InChIKeyIAOGXGFCGBYCGQ-CJIPBLCVSA-N
XLogP1.85
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 91801303) is (3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is COCO[C@@H]1[C@H]2OC(c3ccccc3)O[C@H]2[C@H](OC)O[C@H]1C.
What is the InChIKey of (3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is IAOGXGFCGBYCGQ-CJIPBLCVSA-N. The full InChI is InChI=1S/C16H22O6/c1-10-12(19-9-17-2)13-14(16(18-3)20-10)22-15(21-13)11-7-5-4-6-8-11/h4-8,10,12-16H,9H2,1-3H3/t10-,12-,13+,14+,15?,16+/m0/s1.
What are the key properties of (3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 310.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 91801303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).