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

C33H57NO5 — CID 5275358

IUPAC3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol
SMILESCCCCCCCCCCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H57NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-34-28(23-25-35)29-30(36-26-27-21-18-17-19-22-27)31-32(37-29)39-33(2,3)38-31/h17-19,21-22,28-32,34-35H,4-16,20,23-26H2,1-3H3/t28?,29?,30-,31?,32?/m1/s1
InChIKeyKYHYVTHTAZTGHX-DKVYFDQVSA-N
MW547.82 g/mol
LogP7.27
Rot. Bonds22

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

3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol (PubChem CID 5275358) has the molecular formula C33H57NO5 and a molecular weight of 547.82 g/mol. Its IUPAC name is 3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol.

Molecular Properties

Compound Name3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol
PubChem CID5275358
Molecular FormulaC33H57NO5
Molecular Weight547.82 g/mol
Exact Mass547.42
IUPAC Name3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol
SMILESCCCCCCCCCCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H57NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-34-28(23-25-35)29-30(36-26-27-21-18-17-19-22-27)31-32(37-29)39-33(2,3)38-31/h17-19,21-22,28-32,34-35H,4-16,20,23-26H2,1-3H3/t28?,29?,30-,31?,32?/m1/s1
InChIKeyKYHYVTHTAZTGHX-DKVYFDQVSA-N
XLogP7.27
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.82
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)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-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol?
The IUPAC name of 3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol (CID 5275358) is 3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol.
What is the SMILES notation for 3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol?
The canonical SMILES for 3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol is CCCCCCCCCCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol?
The InChIKey is KYHYVTHTAZTGHX-DKVYFDQVSA-N. The full InChI is InChI=1S/C33H57NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-34-28(23-25-35)29-30(36-26-27-21-18-17-19-22-27)31-32(37-29)39-33(2,3)38-31/h17-19,21-22,28-32,34-35H,4-16,20,23-26H2,1-3H3/t28?,29?,30-,31?,32?/m1/s1.
What are the key properties of 3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol?
3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol has a molecular weight of 547.82 g/mol, XLogP of 7.27, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol is sourced from PubChem (CID 5275358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).