(2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C18H24O4 — CID 15203721

IUPAC(2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESC=C(C)CC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O
InChIInChI=1S/C18H24O4/c1-12(2)8-9-15-14(19)10-16-17(21-15)11-20-18(22-16)13-6-4-3-5-7-13/h3-7,14-19H,1,8-11H2,2H3/t14-,15+,16+,17-,18-/m1/s1
InChIKeyCIRJLBBRHVWVLN-DISONHOPSA-N
MW304.39 g/mol
LogP2.98
Rot. Bonds4

About (2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 15203721) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID15203721
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESC=C(C)CC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O
InChIInChI=1S/C18H24O4/c1-12(2)8-9-15-14(19)10-16-17(21-15)11-20-18(22-16)13-6-4-3-5-7-13/h3-7,14-19H,1,8-11H2,2H3/t14-,15+,16+,17-,18-/m1/s1
InChIKeyCIRJLBBRHVWVLN-DISONHOPSA-N
XLogP2.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Amygdalin
CID 656516
Prunasin
CID 119033
Icariside F2
CID 14079045
Tribenoside
CID 196122
Sambunigrin
CID 91434
Prulaurasin
CID 120639
2-Phenyl-2-(3,4,5-Trihydroxy-6-((3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxymethyl)Oxan-2-Yl)Oxyacetonitrile
CID 2180
1,3-Dioxan-5-ol, 2-phenyl-
CID 74362
Phenylethyl beta-D-glucopyranoside
CID 11289099
Phenylethyl primeveroside
CID 14704521
2-phenylethyl beta-D-glucopyranoside
CID 468284
Benzyl b-primeveroside
CID 14730864

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 15203721) is (2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is C=C(C)CC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O.
What is the InChIKey of (2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is CIRJLBBRHVWVLN-DISONHOPSA-N. The full InChI is InChI=1S/C18H24O4/c1-12(2)8-9-15-14(19)10-16-17(21-15)11-20-18(22-16)13-6-4-3-5-7-13/h3-7,14-19H,1,8-11H2,2H3/t14-,15+,16+,17-,18-/m1/s1.
What are the key properties of (2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 304.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 15203721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).