(4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide

C21H25O8P — CID 162415253

IUPAC(4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide
SMILESCO[C@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C21H25O8P/c1-24-21-20(26-13-16-10-6-3-7-11-16)19(25-12-15-8-4-2-5-9-15)18-17(28-21)14-27-30(22,23)29-18/h2-11,17-21H,12-14H2,1H3,(H,22,23)/t17-,18-,19+,20?,21+/m1/s1
InChIKeyWBVCDAYWHKWPKB-BKUVARHGSA-N
MW436.40 g/mol
LogP3.04
Rot. Bonds7

About (4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide

(4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide (PubChem CID 162415253) has the molecular formula C21H25O8P and a molecular weight of 436.40 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide
PubChem CID162415253
Molecular FormulaC21H25O8P
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Name(4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide
SMILESCO[C@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C21H25O8P/c1-24-21-20(26-13-16-10-6-3-7-11-16)19(25-12-15-8-4-2-5-9-15)18-17(28-21)14-27-30(22,23)29-18/h2-11,17-21H,12-14H2,1H3,(H,22,23)/t17-,18-,19+,20?,21+/m1/s1
InChIKeyWBVCDAYWHKWPKB-BKUVARHGSA-N
XLogP3.04
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide?
The IUPAC name of (4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide (CID 162415253) is (4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide.
What is the SMILES notation for (4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide?
The canonical SMILES for (4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide is CO[C@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide?
The InChIKey is WBVCDAYWHKWPKB-BKUVARHGSA-N. The full InChI is InChI=1S/C21H25O8P/c1-24-21-20(26-13-16-10-6-3-7-11-16)19(25-12-15-8-4-2-5-9-15)18-17(28-21)14-27-30(22,23)29-18/h2-11,17-21H,12-14H2,1H3,(H,22,23)/t17-,18-,19+,20?,21+/m1/s1.
What are the key properties of (4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide?
(4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide has a molecular weight of 436.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aR)-2-hydroxy-6-methoxy-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine 2-oxide is sourced from PubChem (CID 162415253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).