(2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane

C40H41N3O7 — CID 11104359

IUPAC(2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane
SMILESCOCOc1ccc(OC)c2c(OCc3ccccc3)ccc([C@H]3O[C@@H](C)[C@@H](OCc4ccccc4)C(N=[N+]=[N-])[C@@H]3OCc3ccccc3)c12
InChIInChI=1S/C40H41N3O7/c1-27-38(47-24-29-15-9-5-10-16-29)37(42-43-41)40(48-25-30-17-11-6-12-18-30)39(50-27)31-19-20-34(46-23-28-13-7-4-8-14-28)36-32(45-3)21-22-33(35(31)36)49-26-44-2/h4-22,27,37-40H,23-26H2,1-3H3/t27-,37?,38+,39+,40-/m0/s1
InChIKeyLYSJHAXNSZRANI-PBJRQCHGSA-N
MW675.78 g/mol
LogP8.72
Rot. Bonds15

About (2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane

(2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane (PubChem CID 11104359) has the molecular formula C40H41N3O7 and a molecular weight of 675.78 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane
PubChem CID11104359
Molecular FormulaC40H41N3O7
Molecular Weight675.78 g/mol
Exact Mass675.29
IUPAC Name(2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane
SMILESCOCOc1ccc(OC)c2c(OCc3ccccc3)ccc([C@H]3O[C@@H](C)[C@@H](OCc4ccccc4)C(N=[N+]=[N-])[C@@H]3OCc3ccccc3)c12
InChIInChI=1S/C40H41N3O7/c1-27-38(47-24-29-15-9-5-10-16-29)37(42-43-41)40(48-25-30-17-11-6-12-18-30)39(50-27)31-19-20-34(46-23-28-13-7-4-8-14-28)36-32(45-3)21-22-33(35(31)36)49-26-44-2/h4-22,27,37-40H,23-26H2,1-3H3/t27-,37?,38+,39+,40-/m0/s1
InChIKeyLYSJHAXNSZRANI-PBJRQCHGSA-N
XLogP8.72
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 58.72
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'}

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Related Compounds

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
4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 3720438
(2R,3R,4R,5S,6S)-5-azido-2,3-dimethoxy-6-methyl-4-phenylmethoxyoxane
CID 101086007
(3R,4S,5R,6R)-5-azido-2-fluoro-6-methyl-3,4-bis(phenylmethoxy)oxane
CID 11057757
(4R,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 159428449
(2S,3S,4R)-4-azido-2-methyl-3-phenylmethoxy-3,4-dihydro-2H-pyran
CID 10955826
(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
1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one
CID 102192103
(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
[(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
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane?
The IUPAC name of (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) is (2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane?
The canonical SMILES for (2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane is COCOc1ccc(OC)c2c(OCc3ccccc3)ccc([C@H]3O[C@@H](C)[C@@H](OCc4ccccc4)C(N=[N+]=[N-])[C@@H]3OCc3ccccc3)c12.
What is the InChIKey of (2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane?
The InChIKey is LYSJHAXNSZRANI-PBJRQCHGSA-N. The full InChI is InChI=1S/C40H41N3O7/c1-27-38(47-24-29-15-9-5-10-16-29)37(42-43-41)40(48-25-30-17-11-6-12-18-30)39(50-27)31-19-20-34(46-23-28-13-7-4-8-14-28)36-32(45-3)21-22-33(35(31)36)49-26-44-2/h4-22,27,37-40H,23-26H2,1-3H3/t27-,37?,38+,39+,40-/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane?
(2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane has a molecular weight of 675.78 g/mol, XLogP of 8.72, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-4-azido-2-[5-methoxy-8-(methoxymethoxy)-4-phenylmethoxynaphthalen-1-yl]-6-methyl-3,5-bis(phenylmethoxy)oxane is sourced from PubChem (CID 11104359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).