[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate

C24H28O7 — CID 11640519

IUPAC[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate
SMILESCCCC#CC#CCCC(=O)O[C@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C24H28O7/c1-3-4-5-6-7-8-12-15-19(25)30-22-20(26)21-18(29-24(22)27-2)16-28-23(31-21)17-13-10-9-11-14-17/h9-11,13-14,18,20-24,26H,3-4,12,15-16H2,1-2H3/t18-,20+,21-,22-,23-,24+/m1/s1
InChIKeyKCTATBPWZNKLEE-BLSGDLLQSA-N
MW428.48 g/mol
LogP2.33
Rot. Bonds6

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

[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate (PubChem CID 11640519) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate
PubChem CID11640519
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate
SMILESCCCC#CC#CCCC(=O)O[C@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C24H28O7/c1-3-4-5-6-7-8-12-15-19(25)30-22-20(26)21-18(29-24(22)27-2)16-28-23(31-21)17-13-10-9-11-14-17/h9-11,13-14,18,20-24,26H,3-4,12,15-16H2,1-2H3/t18-,20+,21-,22-,23-,24+/m1/s1
InChIKeyKCTATBPWZNKLEE-BLSGDLLQSA-N
XLogP2.33
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 7-triethylsilylhepta-4,6-diynoate
CID 11591432
[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
CID 11176444
[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate
CID 11685869
[(2R,4aS,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 126968460
bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate
CID 15747822
[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-methylprop-2-enoate
CID 102286772
O-[[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]] carbamothioate
CID 131876891
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate?
The IUPAC name of [(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate (CID 11640519) is [(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate.
What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate?
The canonical SMILES for [(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate is CCCC#CC#CCCC(=O)O[C@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O.
What is the InChIKey of [(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate?
The InChIKey is KCTATBPWZNKLEE-BLSGDLLQSA-N. The full InChI is InChI=1S/C24H28O7/c1-3-4-5-6-7-8-12-15-19(25)30-22-20(26)21-18(29-24(22)27-2)16-28-23(31-21)17-13-10-9-11-14-17/h9-11,13-14,18,20-24,26H,3-4,12,15-16H2,1-2H3/t18-,20+,21-,22-,23-,24+/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate?
[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate has a molecular weight of 428.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate is sourced from PubChem (CID 11640519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).