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

C16H18O5 — CID 101224240

IUPAC(4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESC#C[C@@H]1[C@@H](OC)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C16H18O5/c1-3-11-13(17)14-12(20-16(11)18-2)9-19-15(21-14)10-7-5-4-6-8-10/h1,4-8,11-17H,9H2,2H3/t11-,12+,13+,14+,15?,16-/m0/s1
InChIKeyMRKLXRJMIKHZPI-FXTQWZAVSA-N
MW290.31 g/mol
LogP1.08
Rot. Bonds2

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

(4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 101224240) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is (4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID101224240
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name(4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESC#C[C@@H]1[C@@H](OC)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C16H18O5/c1-3-11-13(17)14-12(20-16(11)18-2)9-19-15(21-14)10-7-5-4-6-8-10/h1,4-8,11-17H,9H2,2H3/t11-,12+,13+,14+,15?,16-/m0/s1
InChIKeyMRKLXRJMIKHZPI-FXTQWZAVSA-N
XLogP1.08
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(6R,8aR)-6-methoxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59932091
(4aR,7R,8S,8aS)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 67156984
(2S,4aR,6R,7S,8R,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 124762101
(2S,4aS,6R,7S,8S,8aR)-8-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 97042179
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101203467
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-8-(methylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 14967172
(2R,6S,7S,8R)-7-diphenylphosphanyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 100984709
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 101102124

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 101224240) is (4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is C#C[C@@H]1[C@@H](OC)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O.
What is the InChIKey of (4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is MRKLXRJMIKHZPI-FXTQWZAVSA-N. The full InChI is InChI=1S/C16H18O5/c1-3-11-13(17)14-12(20-16(11)18-2)9-19-15(21-14)10-7-5-4-6-8-10/h1,4-8,11-17H,9H2,2H3/t11-,12+,13+,14+,15?,16-/m0/s1.
What are the key properties of (4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 290.31 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 101224240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).