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

C18H35NO5 — CID 5275349

IUPAC3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
SMILESCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@@H]1OC
InChIInChI=1S/C18H35NO5/c1-5-6-7-8-9-11-19-13(10-12-20)14-15(21-4)16-17(22-14)24-18(2,3)23-16/h13-17,19-20H,5-12H2,1-4H3/t13?,14?,15-,16?,17?/m1/s1
InChIKeyZRJFMCLUHSNJSP-WALXCBACSA-N
MW345.48 g/mol
LogP2.19
Rot. Bonds11

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

3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol (PubChem CID 5275349) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is 3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
PubChem CID5275349
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
SMILESCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@@H]1OC
InChIInChI=1S/C18H35NO5/c1-5-6-7-8-9-11-19-13(10-12-20)14-15(21-4)16-17(22-14)24-18(2,3)23-16/h13-17,19-20H,5-12H2,1-4H3/t13?,14?,15-,16?,17?/m1/s1
InChIKeyZRJFMCLUHSNJSP-WALXCBACSA-N
XLogP2.19
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
CID 16664887
(1R,2R,3R,6S,7S,8S)-3-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1,2,7-triol
CID 72199333
1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]dodecan-2-ol
CID 44437676
3-(cyclopropylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275348
3-(dodecylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275350
3-(dodecylamino)-3-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275351
3-(hexadecylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275352
3-(hexadecylamino)-3-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275353
3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275354
3-Cyclopropylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b
CID 5275361
3-Cyclohexylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b
CID 5275362
3-Heptylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b
CID 5275363

Frequently Asked Questions

What is the IUPAC name of 3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol?
The IUPAC name of 3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol (CID 5275349) is 3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol.
What is the SMILES notation for 3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol?
The canonical SMILES for 3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol is CCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@@H]1OC.
What is the InChIKey of 3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol?
The InChIKey is ZRJFMCLUHSNJSP-WALXCBACSA-N. The full InChI is InChI=1S/C18H35NO5/c1-5-6-7-8-9-11-19-13(10-12-20)14-15(21-4)16-17(22-14)24-18(2,3)23-16/h13-17,19-20H,5-12H2,1-4H3/t13?,14?,15-,16?,17?/m1/s1.
What are the key properties of 3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol?
3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol has a molecular weight of 345.48 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol is sourced from PubChem (CID 5275349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).