[deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C21H23NO7 — CID 56606104

IUPAC[deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILES[2H]C(OC(=O)N[C@H]1C(O)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H23NO7/c23-17-16(22-21(25)27-11-13-7-3-1-4-8-13)19(24)28-15-12-26-20(29-18(15)17)14-9-5-2-6-10-14/h1-10,15-20,23-24H,11-12H2,(H,22,25)/t15-,16-,17-,18-,19?,20?/m1/s1/i11D/t11?,15-,16-,17-,18-,19?,20?
InChIKeyLGNWNHKHCNFYMJ-HMBUAGSKSA-N
MW402.42 g/mol
LogP1.47
Rot. Bonds4

About [deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

[deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 56606104) has the molecular formula C21H23NO7 and a molecular weight of 402.42 g/mol. Its IUPAC name is [deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

Compound Name[deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
PubChem CID56606104
Molecular FormulaC21H23NO7
Molecular Weight402.42 g/mol
Exact Mass402.15
IUPAC Name[deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILES[2H]C(OC(=O)N[C@H]1C(O)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H23NO7/c23-17-16(22-21(25)27-11-13-7-3-1-4-8-13)19(24)28-15-12-26-20(29-18(15)17)14-9-5-2-6-10-14/h1-10,15-20,23-24H,11-12H2,(H,22,25)/t15-,16-,17-,18-,19?,20?/m1/s1/i11D/t11?,15-,16-,17-,18-,19?,20?
InChIKeyLGNWNHKHCNFYMJ-HMBUAGSKSA-N
XLogP1.47
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate 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

prop-2-enyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 166759299
2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 118437041
phenyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 101482627
N-[(2R,4aS,6R,7S,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 51378101
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14560964
N-[(2S,4aR,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 24773076
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113
N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
CID 175533594
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-6,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11896041
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
N-[(2R,4aS,6S,7R,8S,8aR)-6,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 129441479

Frequently Asked Questions

What is the IUPAC name of [deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The IUPAC name of [deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 56606104) is [deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.
What is the SMILES notation for [deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The canonical SMILES for [deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is [2H]C(OC(=O)N[C@H]1C(O)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O)c1ccccc1.
What is the InChIKey of [deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The InChIKey is LGNWNHKHCNFYMJ-HMBUAGSKSA-N. The full InChI is InChI=1S/C21H23NO7/c23-17-16(22-21(25)27-11-13-7-3-1-4-8-13)19(24)28-15-12-26-20(29-18(15)17)14-9-5-2-6-10-14/h1-10,15-20,23-24H,11-12H2,(H,22,25)/t15-,16-,17-,18-,19?,20?/m1/s1/i11D/t11?,15-,16-,17-,18-,19?,20?.
What are the key properties of [deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
[deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 402.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [deuterio(phenyl)methyl] N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 56606104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).