[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate

C30H45NO10 — CID 24809210

IUPAC[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCCCCCCNc2ccc(C(C)(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H45NO10/c1-19(32)37-18-25-26(38-20(2)33)27(39-21(3)34)28(40-22(4)35)29(41-25)36-17-11-9-8-10-16-31-24-14-12-23(13-15-24)30(5,6)7/h12-15,25-29,31H,8-11,16-18H2,1-7H3/t25-,26-,27+,28+,29+/m1/s1
InChIKeyZNNMERZWDHCQTL-PNHLWVRCSA-N
MW579.69 g/mol
LogP4.06
Rot. Bonds14

About [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate (PubChem CID 24809210) has the molecular formula C30H45NO10 and a molecular weight of 579.69 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate
PubChem CID24809210
Molecular FormulaC30H45NO10
Molecular Weight579.69 g/mol
Exact Mass579.30
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCCCCCCNc2ccc(C(C)(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H45NO10/c1-19(32)37-18-25-26(38-20(2)33)27(39-21(3)34)28(40-22(4)35)29(41-25)36-17-11-9-8-10-16-31-24-14-12-23(13-15-24)30(5,6)7/h12-15,25-29,31H,8-11,16-18H2,1-7H3/t25-,26-,27+,28+,29+/m1/s1
InChIKeyZNNMERZWDHCQTL-PNHLWVRCSA-N
XLogP4.06
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6-iodohexoxy)oxan-2-yl]methyl acetate
CID 11444338
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate
CID 146629301
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-trimethylsilylbutoxy)oxan-2-yl]methyl acetate
CID 10552566
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate
CID 132555462
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102501496
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(12-bromododecoxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102078033
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-hydroxyhexoxy)oxan-2-yl]methyl acetate
CID 12003172
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]oxan-2-yl]methyl acetate
CID 122218195

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate (CID 24809210) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCCCCCCNc2ccc(C(C)(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate?
The InChIKey is ZNNMERZWDHCQTL-PNHLWVRCSA-N. The full InChI is InChI=1S/C30H45NO10/c1-19(32)37-18-25-26(38-20(2)33)27(39-21(3)34)28(40-22(4)35)29(41-25)36-17-11-9-8-10-16-31-24-14-12-23(13-15-24)30(5,6)7/h12-15,25-29,31H,8-11,16-18H2,1-7H3/t25-,26-,27+,28+,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate has a molecular weight of 579.69 g/mol, XLogP of 4.06, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 24809210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).