[(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate

C18H26O7 — CID 135014471

IUPAC[(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate
SMILESC=CCCC(=O)OC[C@H]1O[C@@H](OC(=O)CCC=C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H26O7/c1-5-7-9-13(19)21-11-12-15-16(25-18(3,4)24-15)17(22-12)23-14(20)10-8-6-2/h5-6,12,15-17H,1-2,7-11H2,3-4H3/t12-,15-,16-,17+/m1/s1
InChIKeyPVZPKFCSXLAJHK-YYQUZTFQSA-N
MW354.40 g/mol
LogP2.25
Rot. Bonds9

About [(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate

[(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate (PubChem CID 135014471) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate.

Molecular Properties

Compound Name[(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate
PubChem CID135014471
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name[(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate
SMILESC=CCCC(=O)OC[C@H]1O[C@@H](OC(=O)CCC=C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H26O7/c1-5-7-9-13(19)21-11-12-15-16(25-18(3,4)24-15)17(22-12)23-14(20)10-8-6-2/h5-6,12,15-17H,1-2,7-11H2,3-4H3/t12-,15-,16-,17+/m1/s1
InChIKeyPVZPKFCSXLAJHK-YYQUZTFQSA-N
XLogP2.25
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,2-Dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate
CID 163733033
[(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 11436112
[(3R,3aR,6R,6aR)-6-pent-4-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pent-4-enoate
CID 135014560
[(3S,3aR,6R,6aR)-6-pent-4-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pent-4-enoate
CID 135014561
[1,2-Bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pent-4-enoyloxyethyl] pent-4-enoate
CID 135015069
[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate
CID 154709846
((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl hex-5-enoate
CID 168267357
[(2S,3R,4S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]methyl acetate
CID 69322953
[(3'aR,6'R,6'aR)-2',2',4,4-tetramethylspiro[1,3-dioxetane-2,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 118042001
[(3R,6S)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 118443510
[(3'aR,6'R,6'aR)-2',2',4,4-tetramethylspiro[1,3-dioxetane-2,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]methyl icosa-5,8,11,14,17-pentaenoate
CID 123532014
[(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate
CID 123755408

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate?
The IUPAC name of [(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate (CID 135014471) is [(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate.
What is the SMILES notation for [(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate?
The canonical SMILES for [(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate is C=CCCC(=O)OC[C@H]1O[C@@H](OC(=O)CCC=C)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate?
The InChIKey is PVZPKFCSXLAJHK-YYQUZTFQSA-N. The full InChI is InChI=1S/C18H26O7/c1-5-7-9-13(19)21-11-12-15-16(25-18(3,4)24-15)17(22-12)23-14(20)10-8-6-2/h5-6,12,15-17H,1-2,7-11H2,3-4H3/t12-,15-,16-,17+/m1/s1.
What are the key properties of [(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate?
[(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate has a molecular weight of 354.40 g/mol, XLogP of 2.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate is sourced from PubChem (CID 135014471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).