benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate

C26H39NO5 — CID 122202441

IUPACbenzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
SMILESCCCCCCCCC/C=C\[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C26H39NO5/c1-4-5-6-7-8-9-10-11-15-18-21-22(23-24(30-21)32-26(2,3)31-23)27-25(28)29-19-20-16-13-12-14-17-20/h12-18,21-24H,4-11,19H2,1-3H3,(H,27,28)/b18-15-/t21-,22+,23-,24-/m1/s1
InChIKeyUPFZESWNIGUHSG-IHNZWYQQSA-N
MW445.60 g/mol
LogP5.85
Rot. Bonds12

About benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate

benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate (PubChem CID 122202441) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
PubChem CID122202441
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Namebenzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
SMILESCCCCCCCCC/C=C\[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C26H39NO5/c1-4-5-6-7-8-9-10-11-15-18-21-22(23-24(30-21)32-26(2,3)31-23)27-25(28)29-19-20-16-13-12-14-17-20/h12-18,21-24H,4-11,19H2,1-3H3,(H,27,28)/b18-15-/t21-,22+,23-,24-/m1/s1
InChIKeyUPFZESWNIGUHSG-IHNZWYQQSA-N
XLogP5.85
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate
CID 177448010
[(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate
CID 11733651
methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664646
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
[(E)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-4-enyl] methanesulfonate
CID 11647262
(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol
CID 11455912
tert-butyl N-[(3S,4R,5R)-4-phenylmethoxy-5-[(E)-tetradec-1-enyl]oxolan-3-yl]carbamate
CID 54753589
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542
benzyl N-[(3aR,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 126627105
benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
CID 10980109
benzyl N-[(1S)-2-hydroxy-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]ethyl]carbamate
CID 11101929
benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
CID 76833271

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate?
The IUPAC name of benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate (CID 122202441) is benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate?
The canonical SMILES for benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate is CCCCCCCCC/C=C\[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate?
The InChIKey is UPFZESWNIGUHSG-IHNZWYQQSA-N. The full InChI is InChI=1S/C26H39NO5/c1-4-5-6-7-8-9-10-11-15-18-21-22(23-24(30-21)32-26(2,3)31-23)27-25(28)29-19-20-16-13-12-14-17-20/h12-18,21-24H,4-11,19H2,1-3H3,(H,27,28)/b18-15-/t21-,22+,23-,24-/m1/s1.
What are the key properties of benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate?
benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate has a molecular weight of 445.60 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate is sourced from PubChem (CID 122202441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).