(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

C43H73N3O6 — CID 70935087

IUPAC(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
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](OC(C)(C)C)[C@H](CO[C@H]1C(OCc2ccccc2)C2OC3(CCCCC3)O[C@@H]2[C@H](C)C1C)N=[N+]=[N-]
InChIInChI=1S/C43H73N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-22-27-36(47)39(50-42(4,5)6)35(45-46-44)31-49-37-32(2)33(3)38-41(52-43(51-38)28-23-19-24-29-43)40(37)48-30-34-25-20-18-21-26-34/h18,20-21,25-26,32-33,35-41,47H,7-17,19,22-24,27-31H2,1-6H3/t32?,33-,35+,36-,37-,38-,39+,40?,41?/m1/s1
InChIKeyUPPFJXVZRHUIMF-FLMFGBRDSA-N
MW728.07 g/mol
LogP11.00
Rot. Bonds23

About (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

(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 (PubChem CID 70935087) has the molecular formula C43H73N3O6 and a molecular weight of 728.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70935087
Molecular FormulaC43H73N3O6
Molecular Weight728.07 g/mol
Exact Mass727.55
IUPAC Name(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
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](OC(C)(C)C)[C@H](CO[C@H]1C(OCc2ccccc2)C2OC3(CCCCC3)O[C@@H]2[C@H](C)C1C)N=[N+]=[N-]
InChIInChI=1S/C43H73N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-22-27-36(47)39(50-42(4,5)6)35(45-46-44)31-49-37-32(2)33(3)38-41(52-43(51-38)28-23-19-24-29-43)40(37)48-30-34-25-20-18-21-26-34/h18,20-21,25-26,32-33,35-41,47H,7-17,19,22-24,27-31H2,1-6H3/t32?,33-,35+,36-,37-,38-,39+,40?,41?/m1/s1
InChIKeyUPPFJXVZRHUIMF-FLMFGBRDSA-N
XLogP11.00
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.07
LogP ≤ 511.00
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCCCC[C@@H](O)[C@@H](OC(C)(C)C)[C@H](CO[C@H]1C(OCc2ccccc2)C2OC3(CCCCC3)O[C@@H]2[C@H](C)C1C)N=[N+]=[N-].
What is the InChIKey of (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?
The InChIKey is UPPFJXVZRHUIMF-FLMFGBRDSA-N. The full InChI is InChI=1S/C43H73N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-22-27-36(47)39(50-42(4,5)6)35(45-46-44)31-49-37-32(2)33(3)38-41(52-43(51-38)28-23-19-24-29-43)40(37)48-30-34-25-20-18-21-26-34/h18,20-21,25-26,32-33,35-41,47H,7-17,19,22-24,27-31H2,1-6H3/t32?,33-,35+,36-,37-,38-,39+,40?,41?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 728.07 g/mol, XLogP of 11.00, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70935087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).