[(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate

C21H30O6 — CID 101024375

IUPAC[(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@@H]1CC=C[C@@H]([C@@H](C=C)OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H30O6/c1-7-10-18(25-14(4)23)16-12-9-11-15(17(8-2)24-13(3)22)19-20(16)27-21(5,6)26-19/h7-9,11,15-20H,1-2,10,12H2,3-6H3/t15-,16-,17+,18+,19-,20+/m0/s1
InChIKeyRVLSGIXKJHWBJK-YDETXVTLSA-N
MW378.47 g/mol
LogP3.32
Rot. Bonds7

About [(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate

[(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate (PubChem CID 101024375) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate
PubChem CID101024375
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@@H]1CC=C[C@@H]([C@@H](C=C)OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H30O6/c1-7-10-18(25-14(4)23)16-12-9-11-15(17(8-2)24-13(3)22)19-20(16)27-21(5,6)26-19/h7-9,11,15-20H,1-2,10,12H2,3-6H3/t15-,16-,17+,18+,19-,20+/m0/s1
InChIKeyRVLSGIXKJHWBJK-YDETXVTLSA-N
XLogP3.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] 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

[(1S)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]prop-2-enyl] acetate
CID 638928
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
1-cyclohexylbut-3-enyl acetate
CID 11481011
[(3aR,5S,6S,6aR)-5-[(1S)-2-[[(2S)-2-[(3aR,5S,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl]disulfanyl]-1-acetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 10651711
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate
CID 135039810
[(1S)-1-cyclohexylprop-2-enyl] acetate
CID 102474246
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
[(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate
CID 102400344
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10742675
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
tert-butyl (4R,5R)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 11660120

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate?
The IUPAC name of [(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate (CID 101024375) is [(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate.
What is the SMILES notation for [(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate?
The canonical SMILES for [(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate is C=CC[C@@H](OC(C)=O)[C@@H]1CC=C[C@@H]([C@@H](C=C)OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate?
The InChIKey is RVLSGIXKJHWBJK-YDETXVTLSA-N. The full InChI is InChI=1S/C21H30O6/c1-7-10-18(25-14(4)23)16-12-9-11-15(17(8-2)24-13(3)22)19-20(16)27-21(5,6)26-19/h7-9,11,15-20H,1-2,10,12H2,3-6H3/t15-,16-,17+,18+,19-,20+/m0/s1.
What are the key properties of [(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate?
[(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate has a molecular weight of 378.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate is sourced from PubChem (CID 101024375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).