(2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C30H30O6 — CID 23249451

IUPAC(2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC#CCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C30H30O6/c1-2-18-31-30-28(33-20-23-14-8-4-9-15-23)27(32-19-22-12-6-3-7-13-22)26-25(35-30)21-34-29(36-26)24-16-10-5-11-17-24/h1,3-17,25-30H,18-21H2/t25-,26-,27+,28-,29-,30+/m1/s1
InChIKeyFVSISHMLMDBEHM-APTUCROKSA-N
MW486.56 g/mol
LogP4.65
Rot. Bonds9

About (2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 23249451) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID23249451
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Name(2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC#CCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C30H30O6/c1-2-18-31-30-28(33-20-23-14-8-4-9-15-23)27(32-19-22-12-6-3-7-13-22)26-25(35-30)21-34-29(36-26)24-16-10-5-11-17-24/h1,3-17,25-30H,18-21H2/t25-,26-,27+,28-,29-,30+/m1/s1
InChIKeyFVSISHMLMDBEHM-APTUCROKSA-N
XLogP4.65
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 23249451) is (2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is C#CCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is FVSISHMLMDBEHM-APTUCROKSA-N. The full InChI is InChI=1S/C30H30O6/c1-2-18-31-30-28(33-20-23-14-8-4-9-15-23)27(32-19-22-12-6-3-7-13-22)26-25(35-30)21-34-29(36-26)24-16-10-5-11-17-24/h1,3-17,25-30H,18-21H2/t25-,26-,27+,28-,29-,30+/m1/s1.
What are the key properties of (2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 486.56 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 23249451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).