(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C38H46O9 — CID 101430561

About (3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 101430561) has the molecular formula C38H46O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is (3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

• Compound Name: (3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
• PubChem CID: 101430561
• Molecular Formula: C38H46O9
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.31
• IUPAC Name: (3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
• SMILES: C=CCO[C@@H]1O[C@@H](C)[C@H](OC2OC[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
• InChI: InChI=1S/C38H46O9/c1-5-21-39-37-35-33(46-38(3,4)47-35)31(26(2)44-37)45-36-34(42-24-29-19-13-8-14-20-29)32(41-23-28-17-11-7-12-18-28)30(25-43-36)40-22-27-15-9-6-10-16-27/h5-20,26,30-37H,1,21-25H2,2-4H3/t26-,30+,31-,32-,33+,34+,35+,36?,37+/m0/s1
• InChIKey: AGQOQXTZRVFKNK-YBMFPPAUSA-N
• XLogP: 5.95
• TPSA: 83.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?

The IUPAC name of (3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 101430561) is (3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

What is the SMILES notation for (3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?

The canonical SMILES for (3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is C=CCO[C@@H]1O[C@@H](C)[C@H](OC2OC[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.

What is the InChIKey of (3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?

The InChIKey is AGQOQXTZRVFKNK-YBMFPPAUSA-N. The full InChI is InChI=1S/C38H46O9/c1-5-21-39-37-35-33(46-38(3,4)47-35)31(26(2)44-37)45-36-34(42-24-29-19-13-8-14-20-29)32(41-23-28-17-11-7-12-18-28)30(25-43-36)40-22-27-15-9-6-10-16-27/h5-20,26,30-37H,1,21-25H2,2-4H3/t26-,30+,31-,32-,33+,34+,35+,36?,37+/m0/s1.

What are the key properties of (3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?

(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 646.78 g/mol, XLogP of 5.95, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 101430561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).