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

C29H49NO5 — CID 5275356

IUPAC3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
SMILESCCCCCCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H49NO5/c1-4-5-6-7-8-9-10-11-12-16-20-30-24(19-21-31)25-26(32-22-23-17-14-13-15-18-23)27-28(33-25)35-29(2,3)34-27/h13-15,17-18,24-28,30-31H,4-12,16,19-22H2,1-3H3/t24?,25?,26-,27?,28?/m1/s1
InChIKeyZIPSQLYRIOOPDD-VTNLRAFSSA-N
MW491.71 g/mol
LogP5.71
Rot. Bonds18

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

3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol (PubChem CID 5275356) has the molecular formula C29H49NO5 and a molecular weight of 491.71 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-(dodecylamino)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-(dodecylamino)propan-1-ol
PubChem CID5275356
Molecular FormulaC29H49NO5
Molecular Weight491.71 g/mol
Exact Mass491.36
IUPAC Name3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
SMILESCCCCCCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H49NO5/c1-4-5-6-7-8-9-10-11-12-16-20-30-24(19-21-31)25-26(32-22-23-17-14-13-15-18-23)27-28(33-25)35-29(2,3)34-27/h13-15,17-18,24-28,30-31H,4-12,16,19-22H2,1-3H3/t24?,25?,26-,27?,28?/m1/s1
InChIKeyZIPSQLYRIOOPDD-VTNLRAFSSA-N
XLogP5.71
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.71
LogP ≤ 55.71
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-(dodecylamino)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-
CID 234219
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CID 238136
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
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
N-(5-Amino-2-benzyloxy-4-hydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-acetamide
CID 44341501

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-(dodecylamino)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-(dodecylamino)propan-1-ol (CID 5275356) is 3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)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-(dodecylamino)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-(dodecylamino)propan-1-ol is CCCCCCCCCCCCNC(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-(dodecylamino)propan-1-ol?
The InChIKey is ZIPSQLYRIOOPDD-VTNLRAFSSA-N. The full InChI is InChI=1S/C29H49NO5/c1-4-5-6-7-8-9-10-11-12-16-20-30-24(19-21-31)25-26(32-22-23-17-14-13-15-18-23)27-28(33-25)35-29(2,3)34-27/h13-15,17-18,24-28,30-31H,4-12,16,19-22H2,1-3H3/t24?,25?,26-,27?,28?/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-(dodecylamino)propan-1-ol?
3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol has a molecular weight of 491.71 g/mol, XLogP of 5.71, 18 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-(dodecylamino)propan-1-ol is sourced from PubChem (CID 5275356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).