[(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate

C28H42O13 — CID 101243588

IUPAC[(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](C/C=C/C[C@@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H42O13/c1-14(29)34-20-17(38-26(32-8)25(36-16(3)31)23(20)35-15(2)30)11-9-10-12-18-22-24(41-28(6,7)40-22)21(37-18)19-13-33-27(4,5)39-19/h9-10,17-26H,11-13H2,1-8H3/b10-9+/t17-,18+,19-,20-,21-,22-,23+,24+,25-,26+/m1/s1
InChIKeyXCVBTHBBIWLLQT-NKLBQPQTSA-N
MW586.63 g/mol
LogP1.93
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate (PubChem CID 101243588) has the molecular formula C28H42O13 and a molecular weight of 586.63 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
PubChem CID101243588
Molecular FormulaC28H42O13
Molecular Weight586.63 g/mol
Exact Mass586.26
IUPAC Name[(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](C/C=C/C[C@@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H42O13/c1-14(29)34-20-17(38-26(32-8)25(36-16(3)31)23(20)35-15(2)30)11-9-10-12-18-22-24(41-28(6,7)40-22)21(37-18)19-13-33-27(4,5)39-19/h9-10,17-26H,11-13H2,1-8H3/b10-9+/t17-,18+,19-,20-,21-,22-,23+,24+,25-,26+/m1/s1
InChIKeyXCVBTHBBIWLLQT-NKLBQPQTSA-N
XLogP1.93
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate 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

3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl acetate
CID 164889178
[(2R,3R,4S,5R,6S)-6-[[(3aR,5R,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]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 14562325
[(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate
CID 91691864
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S,5R)-5-[(4S,5R)-2,2-dimethyl-5-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 59022340
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 135018449
[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 134972340
methyl (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 102229442

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate (CID 101243588) is [(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate is CO[C@H]1O[C@H](C/C=C/C[C@@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?
The InChIKey is XCVBTHBBIWLLQT-NKLBQPQTSA-N. The full InChI is InChI=1S/C28H42O13/c1-14(29)34-20-17(38-26(32-8)25(36-16(3)31)23(20)35-15(2)30)11-9-10-12-18-22-24(41-28(6,7)40-22)21(37-18)19-13-33-27(4,5)39-19/h9-10,17-26H,11-13H2,1-8H3/b10-9+/t17-,18+,19-,20-,21-,22-,23+,24+,25-,26+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate has a molecular weight of 586.63 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 101243588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).