(2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol

C42H71N3O6 — CID 70935086

IUPAC(2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](OC(C)C)[C@H](COC1C(OCc2ccccc2)C2OC3(CCCCC3)O[C@@H]2[C@H](C)[C@@H]1C)N=[N+]=[N-]
InChIInChI=1S/C42H71N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-21-26-36(46)39(49-31(2)3)35(44-45-43)30-48-37-32(4)33(5)38-41(51-42(50-38)27-22-18-23-28-42)40(37)47-29-34-24-19-17-20-25-34/h17,19-20,24-25,31-33,35-41,46H,6-16,18,21-23,26-30H2,1-5H3/t32-,33+,35-,36+,37?,38+,39-,40?,41?/m0/s1
InChIKeyKZTIJRVAHYCQIQ-GJICXOCQSA-N
MW714.04 g/mol
LogP10.61
Rot. Bonds24

About (2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol

(2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol (PubChem CID 70935086) has the molecular formula C42H71N3O6 and a molecular weight of 714.04 g/mol. Its IUPAC name is (2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol.

Molecular Properties

Compound Name(2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol
PubChem CID70935086
Molecular FormulaC42H71N3O6
Molecular Weight714.04 g/mol
Exact Mass713.53
IUPAC Name(2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](OC(C)C)[C@H](COC1C(OCc2ccccc2)C2OC3(CCCCC3)O[C@@H]2[C@H](C)[C@@H]1C)N=[N+]=[N-]
InChIInChI=1S/C42H71N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-21-26-36(46)39(49-31(2)3)35(44-45-43)30-48-37-32(4)33(5)38-41(51-42(50-38)27-22-18-23-28-42)40(37)47-29-34-24-19-17-20-25-34/h17,19-20,24-25,31-33,35-41,46H,6-16,18,21-23,26-30H2,1-5H3/t32-,33+,35-,36+,37?,38+,39-,40?,41?/m0/s1
InChIKeyKZTIJRVAHYCQIQ-GJICXOCQSA-N
XLogP10.61
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.04
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol with MolForge

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Related Compounds

(2S,3S,4R)-1-[(5R,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol
CID 70935087
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 11070711
CID 3257099
CID 3257099
(2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol
CID 91576922
(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
CID 121337238
CID 98046413
CID 98046413
(3aR,4S,5S,6R,7S,7aS)-6-phenylmethoxy-4,7-bis(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol
CID 14077537
[(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate
CID 11423129
[3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 23419810
(3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11854013
(1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine
CID 163497532

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol?
The IUPAC name of (2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol (CID 70935086) is (2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol.
What is the SMILES notation for (2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol?
The canonical SMILES for (2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](OC(C)C)[C@H](COC1C(OCc2ccccc2)C2OC3(CCCCC3)O[C@@H]2[C@H](C)[C@@H]1C)N=[N+]=[N-].
What is the InChIKey of (2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol?
The InChIKey is KZTIJRVAHYCQIQ-GJICXOCQSA-N. The full InChI is InChI=1S/C42H71N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-21-26-36(46)39(49-31(2)3)35(44-45-43)30-48-37-32(4)33(5)38-41(51-42(50-38)27-22-18-23-28-42)40(37)47-29-34-24-19-17-20-25-34/h17,19-20,24-25,31-33,35-41,46H,6-16,18,21-23,26-30H2,1-5H3/t32-,33+,35-,36+,37?,38+,39-,40?,41?/m0/s1.
What are the key properties of (2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol?
(2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol has a molecular weight of 714.04 g/mol, XLogP of 10.61, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-[(6S,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-propan-2-yloxyoctadecan-4-ol is sourced from PubChem (CID 70935086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).