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

C17H22O5 — CID 170858153

IUPAC(2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESC=CCO[C@@H]1O[C@@H](C)[C@H]2O[C@H](c3ccccc3)O[C@H]2[C@@H]1OC
InChIInChI=1S/C17H22O5/c1-4-10-19-17-15(18-3)14-13(11(2)20-17)21-16(22-14)12-8-6-5-7-9-12/h4-9,11,13-17H,1,10H2,2-3H3/t11-,13+,14+,15-,16-,17+/m0/s1
InChIKeyFSHBLQMBFOAQER-ZQEVXHMYSA-N
MW306.36 g/mol
LogP2.43
Rot. Bonds5

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

(2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 170858153) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID170858153
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESC=CCO[C@@H]1O[C@@H](C)[C@H]2O[C@H](c3ccccc3)O[C@H]2[C@@H]1OC
InChIInChI=1S/C17H22O5/c1-4-10-19-17-15(18-3)14-13(11(2)20-17)21-16(22-14)12-8-6-5-7-9-12/h4-9,11,13-17H,1,10H2,2-3H3/t11-,13+,14+,15-,16-,17+/m0/s1
InChIKeyFSHBLQMBFOAQER-ZQEVXHMYSA-N
XLogP2.43
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101091396
(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
CID 101491608
(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
(2R,3R,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxane-3,4-diol
CID 170516720
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
(4S)-4,5-dimethyl-2-phenyl-1,3-dioxolane
CID 68508640
(1R,5S,6S,8S)-6,8,9-trimethoxy-3-phenyl-2,4-dioxabicyclo[3.3.1]nonan-7-ol
CID 10804871
(3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole
CID 102348534
(4aR,6R,7R,8S,8aR)-2-phenyl-6,7-bis(phenylmethoxy)-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163337716

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 170858153) is (2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is C=CCO[C@@H]1O[C@@H](C)[C@H]2O[C@H](c3ccccc3)O[C@H]2[C@@H]1OC.
What is the InChIKey of (2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is FSHBLQMBFOAQER-ZQEVXHMYSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-10-19-17-15(18-3)14-13(11(2)20-17)21-16(22-14)12-8-6-5-7-9-12/h4-9,11,13-17H,1,10H2,2-3H3/t11-,13+,14+,15-,16-,17+/m0/s1.
What are the key properties of (2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 306.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 170858153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).