[(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol

C16H21N3O5 — CID 102462898

IUPAC[(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@](CO)(N=[N+]=[N-])[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C16H21N3O5/c1-15(2)23-12-9-22-16(10-20,18-19-17)14(13(12)24-15)21-8-11-6-4-3-5-7-11/h3-7,12-14,20H,8-10H2,1-2H3/t12-,13-,14+,16-/m1/s1
InChIKeyBSDTVPKRGBFZRV-HGTKMLMNSA-N
MW335.36 g/mol
LogP2.12
Rot. Bonds5

About [(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol

[(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol (PubChem CID 102462898) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is [(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
PubChem CID102462898
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name[(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@](CO)(N=[N+]=[N-])[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C16H21N3O5/c1-15(2)23-12-9-22-16(10-20,18-19-17)14(13(12)24-15)21-8-11-6-4-3-5-7-11/h3-7,12-14,20H,8-10H2,1-2H3/t12-,13-,14+,16-/m1/s1
InChIKeyBSDTVPKRGBFZRV-HGTKMLMNSA-N
XLogP2.12
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol with MolForge

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Related Compounds

(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(3aR,6R,7S,7aR)-2,2-dimethyl-3'-phenyl-7-phenylmethoxy-2'-sulfanylidenespiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-imidazolidine]-4'-one
CID 101386371
(3aR,7R,7aR)-2,2-dimethyl-2'-methylsulfonyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,3'-azetidine]
CID 101387732
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
[(2S,3R)-2-azido-3-phenyloxetan-2-yl]methanol
CID 11074513
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(3aS,6S,7S,7aS)-7-iodo-2,2-dimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101171900
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 102374432

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol?
The IUPAC name of [(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol (CID 102462898) is [(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol.
What is the SMILES notation for [(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol?
The canonical SMILES for [(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol is CC1(C)O[C@@H]2[C@@H](CO[C@@](CO)(N=[N+]=[N-])[C@H]2OCc2ccccc2)O1.
What is the InChIKey of [(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol?
The InChIKey is BSDTVPKRGBFZRV-HGTKMLMNSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-15(2)23-12-9-22-16(10-20,18-19-17)14(13(12)24-15)21-8-11-6-4-3-5-7-11/h3-7,12-14,20H,8-10H2,1-2H3/t12-,13-,14+,16-/m1/s1.
What are the key properties of [(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol?
[(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol has a molecular weight of 335.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7S,7aR)-6-azido-2,2-dimethyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol is sourced from PubChem (CID 102462898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).