[(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol

C24H27N3O6 — CID 101096586

IUPAC[(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@]1(CO)N=[N+]=[N-]
InChIInChI=1S/C24H27N3O6/c1-2-13-29-23-24(16-28,26-27-25)21(30-14-17-9-5-3-6-10-17)20-19(32-23)15-31-22(33-20)18-11-7-4-8-12-18/h2-12,19-23,28H,1,13-16H2/t19-,20-,21+,22?,23+,24+/m1/s1
InChIKeyGMALVANHDQRJBN-WMNVRLJGSA-N
MW453.50 g/mol
LogP3.65
Rot. Bonds9

About [(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol

[(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol (PubChem CID 101096586) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is [(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol.

Molecular Properties

Compound Name[(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol
PubChem CID101096586
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name[(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@]1(CO)N=[N+]=[N-]
InChIInChI=1S/C24H27N3O6/c1-2-13-29-23-24(16-28,26-27-25)21(30-14-17-9-5-3-6-10-17)20-19(32-23)15-31-22(33-20)18-11-7-4-8-12-18/h2-12,19-23,28H,1,13-16H2/t19-,20-,21+,22?,23+,24+/m1/s1
InChIKeyGMALVANHDQRJBN-WMNVRLJGSA-N
XLogP3.65
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol with MolForge

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Related Compounds

(4aR,6R,7R,8S,8aR)-2-phenyl-6,7-bis(phenylmethoxy)-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163337716
(2R,4aR,6S,7S,8S,8aR)-6-methoxy-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-prop-2-enyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
CID 101345633
(4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 46844679
(6S,8S,8aR)-7-azido-6-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 174181018
(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
N-[(2S,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 94004997
(4aR,6S,8S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 51055828
(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134831994
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
6-(4-methoxyphenoxy)-2-phenyl-7-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 75059408
methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate
CID 101119847

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol?
The IUPAC name of [(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol (CID 101096586) is [(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol.
What is the SMILES notation for [(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol?
The canonical SMILES for [(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol is C=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@]1(CO)N=[N+]=[N-].
What is the InChIKey of [(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol?
The InChIKey is GMALVANHDQRJBN-WMNVRLJGSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-2-13-29-23-24(16-28,26-27-25)21(30-14-17-9-5-3-6-10-17)20-19(32-23)15-31-22(33-20)18-11-7-4-8-12-18/h2-12,19-23,28H,1,13-16H2/t19-,20-,21+,22?,23+,24+/m1/s1.
What are the key properties of [(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol?
[(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol has a molecular weight of 453.50 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methanol is sourced from PubChem (CID 101096586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).