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

C18H24O5 — CID 15954357

IUPAC(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC=CC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC)[C@H]1OC
InChIInChI=1S/C18H24O5/c1-4-8-13-15(19-2)17(20-3)16-14(22-13)11-21-18(23-16)12-9-6-5-7-10-12/h4-7,9-10,13-18H,1,8,11H2,2-3H3/t13-,14+,15-,16+,17+,18+/m0/s1
InChIKeyKGIMLNVFEUATOT-FQESAXDCSA-N
MW320.39 g/mol
LogP2.47
Rot. Bonds5

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

(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 15954357) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID15954357
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC=CC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC)[C@H]1OC
InChIInChI=1S/C18H24O5/c1-4-8-13-15(19-2)17(20-3)16-14(22-13)11-21-18(23-16)12-9-6-5-7-10-12/h4-7,9-10,13-18H,1,8,11H2,2-3H3/t13-,14+,15-,16+,17+,18+/m0/s1
InChIKeyKGIMLNVFEUATOT-FQESAXDCSA-N
XLogP2.47
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-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,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 15954357) is (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is C=CC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC)[C@H]1OC.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is KGIMLNVFEUATOT-FQESAXDCSA-N. The full InChI is InChI=1S/C18H24O5/c1-4-8-13-15(19-2)17(20-3)16-14(22-13)11-21-18(23-16)12-9-6-5-7-10-12/h4-7,9-10,13-18H,1,8,11H2,2-3H3/t13-,14+,15-,16+,17+,18+/m0/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 320.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 15954357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).