2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one

C37H37N3O7 — CID 54590746

IUPAC2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
SMILESCOCOC1C(=O)c2c(OCc3ccccc3)ccc([C@H]3O[C@@H](C)[C@@H](OCc4ccccc4)[C@@H](N=[N+]=[N-])[C@@H]3OCc3ccccc3)c21
InChIInChI=1S/C37H37N3O7/c1-24-34(44-21-26-14-8-4-9-15-26)32(39-40-38)37(45-22-27-16-10-5-11-17-27)35(47-24)28-18-19-29(43-20-25-12-6-3-7-13-25)31-30(28)36(33(31)41)46-23-42-2/h3-19,24,32,34-37H,20-23H2,1-2H3/t24-,32+,34+,35+,36?,37-/m0/s1
InChIKeyYOWRCLKZBLTJCU-FQXJYNLESA-N
MW635.72 g/mol
LogP7.43
Rot. Bonds14

About 2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one

2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one (PubChem CID 54590746) has the molecular formula C37H37N3O7 and a molecular weight of 635.72 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one.

Molecular Properties

Compound Name2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
PubChem CID54590746
Molecular FormulaC37H37N3O7
Molecular Weight635.72 g/mol
Exact Mass635.26
IUPAC Name2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
SMILESCOCOC1C(=O)c2c(OCc3ccccc3)ccc([C@H]3O[C@@H](C)[C@@H](OCc4ccccc4)[C@@H](N=[N+]=[N-])[C@@H]3OCc3ccccc3)c21
InChIInChI=1S/C37H37N3O7/c1-24-34(44-21-26-14-8-4-9-15-26)32(39-40-38)37(45-22-27-16-10-5-11-17-27)35(47-24)28-18-19-29(43-20-25-12-6-3-7-13-25)31-30(28)36(33(31)41)46-23-42-2/h3-19,24,32,34-37H,20-23H2,1-2H3/t24-,32+,34+,35+,36?,37-/m0/s1
InChIKeyYOWRCLKZBLTJCU-FQXJYNLESA-N
XLogP7.43
TPSA121.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.72
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one with MolForge

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Related Compounds

(2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane
CID 11104359
4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 3720438
(3R,4S,5R,6R)-5-azido-2-fluoro-6-methyl-3,4-bis(phenylmethoxy)oxane
CID 11057757
(2R,3R,4R,5S,6S)-5-azido-2,3-dimethoxy-6-methyl-4-phenylmethoxyoxane
CID 101086007
1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one
CID 102192103
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 11104112
(2S,3S,4R)-4-azido-2-methyl-3-phenylmethoxy-3,4-dihydro-2H-pyran
CID 10955826
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915
(2R,3R,4R,5S,6S)-3-azido-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane-2-thiolate
CID 102598786
(2S,3R,5S,6R)-5-azido-2-methoxy-6-methyl-3-phenylmethoxyoxane
CID 101123036
(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
(3R,6S)-3-azido-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxane
CID 134831161

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one?
The IUPAC name of 2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one (CID 54590746) is 2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one.
What is the SMILES notation for 2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one?
The canonical SMILES for 2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one is COCOC1C(=O)c2c(OCc3ccccc3)ccc([C@H]3O[C@@H](C)[C@@H](OCc4ccccc4)[C@@H](N=[N+]=[N-])[C@@H]3OCc3ccccc3)c21.
What is the InChIKey of 2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one?
The InChIKey is YOWRCLKZBLTJCU-FQXJYNLESA-N. The full InChI is InChI=1S/C37H37N3O7/c1-24-34(44-21-26-14-8-4-9-15-26)32(39-40-38)37(45-22-27-16-10-5-11-17-27)35(47-24)28-18-19-29(43-20-25-12-6-3-7-13-25)31-30(28)36(33(31)41)46-23-42-2/h3-19,24,32,34-37H,20-23H2,1-2H3/t24-,32+,34+,35+,36?,37-/m0/s1.
What are the key properties of 2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one?
2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one has a molecular weight of 635.72 g/mol, XLogP of 7.43, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5S,6S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-8-(methoxymethoxy)-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one is sourced from PubChem (CID 54590746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).