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

C21H22O7 — CID 70877300

IUPAC[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C21H22O7/c1-24-21-18(27-19(23)13-8-4-2-5-9-13)16(22)17-15(26-21)12-25-20(28-17)14-10-6-3-7-11-14/h2-11,15-18,20-22H,12H2,1H3/t15?,16?,17-,18?,20?,21+/m1/s1
InChIKeyWHKUKOCUXSRSAR-VBXBRQAFSA-N
MW386.40 g/mol
LogP2.06
Rot. Bonds4

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

[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 70877300) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

Compound Name[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
PubChem CID70877300
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C21H22O7/c1-24-21-18(27-19(23)13-8-4-2-5-9-13)16(22)17-15(26-21)12-25-20(28-17)14-10-6-3-7-11-14/h2-11,15-18,20-22H,12H2,1H3/t15?,16?,17-,18?,20?,21+/m1/s1
InChIKeyWHKUKOCUXSRSAR-VBXBRQAFSA-N
XLogP2.06
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The IUPAC name of [(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 70877300) is [(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.
What is the SMILES notation for [(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The canonical SMILES for [(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1OC(=O)c1ccccc1.
What is the InChIKey of [(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The InChIKey is WHKUKOCUXSRSAR-VBXBRQAFSA-N. The full InChI is InChI=1S/C21H22O7/c1-24-21-18(27-19(23)13-8-4-2-5-9-13)16(22)17-15(26-21)12-25-20(28-17)14-10-6-3-7-11-14/h2-11,15-18,20-22H,12H2,1H3/t15?,16?,17-,18?,20?,21+/m1/s1.
What are the key properties of [(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 386.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 70877300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).