3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol

C35H61NO5 — CID 5275360

IUPAC3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@H]1OCc1ccccc1
InChIInChI=1S/C35H61NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-36-30(25-27-37)31-32(38-28-29-23-20-19-21-24-29)33-34(39-31)41-35(2,3)40-33/h19-21,23-24,30-34,36-37H,4-18,22,25-28H2,1-3H3/t30?,31?,32-,33?,34?/m0/s1
InChIKeyOCGCPAOENJJSLZ-DCFGYSKKSA-N
MW575.88 g/mol
LogP8.05
Rot. Bonds24

About 3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol

3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol (PubChem CID 5275360) has the molecular formula C35H61NO5 and a molecular weight of 575.88 g/mol. Its IUPAC name is 3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol.

Molecular Properties

Compound Name3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
PubChem CID5275360
Molecular FormulaC35H61NO5
Molecular Weight575.88 g/mol
Exact Mass575.45
IUPAC Name3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@H]1OCc1ccccc1
InChIInChI=1S/C35H61NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-36-30(25-27-37)31-32(38-28-29-23-20-19-21-24-29)33-34(39-31)41-35(2,3)40-33/h19-21,23-24,30-34,36-37H,4-18,22,25-28H2,1-3H3/t30?,31?,32-,33?,34?/m0/s1
InChIKeyOCGCPAOENJJSLZ-DCFGYSKKSA-N
XLogP8.05
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.88
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol with MolForge

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Related Compounds

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benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
(3R)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[3-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]propylamino]propan-1-ol
CID 76322870
D-Glucofuranose,5-O-benzylidene-6-deoxy-6-(2-hydroxyethylamino)-1,2-O-isopropylidene-
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CID 4332273
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-3-phenylmethoxyoxan-4-ol
CID 137651356
(2S,3R,4S,5S,6R)-5-amino-2-(aminomethyl)-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-3-phenylmethoxyoxan-4-ol
CID 137654916
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Glycosylamine, 4
CID 71463478

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol?
The IUPAC name of 3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol (CID 5275360) is 3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol.
What is the SMILES notation for 3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol?
The canonical SMILES for 3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol is CCCCCCCCCCCCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@H]1OCc1ccccc1.
What is the InChIKey of 3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol?
The InChIKey is OCGCPAOENJJSLZ-DCFGYSKKSA-N. The full InChI is InChI=1S/C35H61NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-36-30(25-27-37)31-32(38-28-29-23-20-19-21-24-29)33-34(39-31)41-35(2,3)40-33/h19-21,23-24,30-34,36-37H,4-18,22,25-28H2,1-3H3/t30?,31?,32-,33?,34?/m0/s1.
What are the key properties of 3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol?
3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol has a molecular weight of 575.88 g/mol, XLogP of 8.05, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol is sourced from PubChem (CID 5275360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).