(2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol

C26H39N3O5 — CID 11488312

IUPAC(2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol
SMILESC#CC[C@H](C)C[C@H](OCc1ccc(OC)cc1)[C@@H]1OC(OC)([C@H](C)C[C@H](C)CN=[N+]=[N-])C[C@H]1O
InChIInChI=1S/C26H39N3O5/c1-7-8-18(2)14-24(33-17-21-9-11-22(31-5)12-10-21)25-23(30)15-26(32-6,34-25)20(4)13-19(3)16-28-29-27/h1,9-12,18-20,23-25,30H,8,13-17H2,2-6H3/t18-,19-,20+,23+,24-,25+,26?/m0/s1
InChIKeyVMFVMHVGAPSAKC-QBIZPBBDSA-N
MW473.61 g/mol
LogP5.09
Rot. Bonds14

About (2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol

(2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol (PubChem CID 11488312) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is (2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol
PubChem CID11488312
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name(2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol
SMILESC#CC[C@H](C)C[C@H](OCc1ccc(OC)cc1)[C@@H]1OC(OC)([C@H](C)C[C@H](C)CN=[N+]=[N-])C[C@H]1O
InChIInChI=1S/C26H39N3O5/c1-7-8-18(2)14-24(33-17-21-9-11-22(31-5)12-10-21)25-23(30)15-26(32-6,34-25)20(4)13-19(3)16-28-29-27/h1,9-12,18-20,23-25,30H,8,13-17H2,2-6H3/t18-,19-,20+,23+,24-,25+,26?/m0/s1
InChIKeyVMFVMHVGAPSAKC-QBIZPBBDSA-N
XLogP5.09
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.09
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 102089672
(3aR,5R,6S)-5-[(1R)-4-azido-1-phenylmethoxybutyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 155647498
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
[(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate
CID 151523595
(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol
CID 102590404
1-[[(2S,3S)-3-(1-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene
CID 45379429
(3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol
CID 102152953
1-azido-3-(4-methoxyphenyl)propan-2-amine
CID 22054877
1-azido-3-(4-methoxyphenoxy)propan-2-ol
CID 71340918
propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate
CID 11954582
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CID 56989997

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol?
The IUPAC name of (2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol (CID 11488312) is (2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol.
What is the SMILES notation for (2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol?
The canonical SMILES for (2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol is C#CC[C@H](C)C[C@H](OCc1ccc(OC)cc1)[C@@H]1OC(OC)([C@H](C)C[C@H](C)CN=[N+]=[N-])C[C@H]1O.
What is the InChIKey of (2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol?
The InChIKey is VMFVMHVGAPSAKC-QBIZPBBDSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-7-8-18(2)14-24(33-17-21-9-11-22(31-5)12-10-21)25-23(30)15-26(32-6,34-25)20(4)13-19(3)16-28-29-27/h1,9-12,18-20,23-25,30H,8,13-17H2,2-6H3/t18-,19-,20+,23+,24-,25+,26?/m0/s1.
What are the key properties of (2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol?
(2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol has a molecular weight of 473.61 g/mol, XLogP of 5.09, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-[(2R,4S)-5-azido-4-methylpentan-2-yl]-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-3-ol is sourced from PubChem (CID 11488312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).