[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone

C20H28O5 — CID 102259057

IUPAC[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone
SMILESC=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)[C@H]1C[C@@H](C=C)C[C@H]1C=C
InChIInChI=1S/C20H28O5/c1-6-9-22-17-16(23-19-18(17)24-20(4,5)25-19)15(21)14-11-12(7-2)10-13(14)8-3/h6-8,12-14,16-19H,1-3,9-11H2,4-5H3/t12-,13+,14-,16+,17-,18+,19+/m0/s1
InChIKeyMEWGJPTVQJNLQA-WDBLWHFESA-N
MW348.44 g/mol
LogP3.02
Rot. Bonds7

About [(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone

[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone (PubChem CID 102259057) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone.

Molecular Properties

Compound Name[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone
PubChem CID102259057
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone
SMILESC=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)[C@H]1C[C@@H](C=C)C[C@H]1C=C
InChIInChI=1S/C20H28O5/c1-6-9-22-17-16(23-19-18(17)24-20(4,5)25-19)15(21)14-11-12(7-2)10-13(14)8-3/h6-8,12-14,16-19H,1-3,9-11H2,4-5H3/t12-,13+,14-,16+,17-,18+,19+/m0/s1
InChIKeyMEWGJPTVQJNLQA-WDBLWHFESA-N
XLogP3.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone with MolForge

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Related Compounds

1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
CID 25189300
(3aR,5S,6R,6aR)-6-[[3,5-bis[[(3aR,5S,6R,6aR)-5-carboxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 10985453
1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one
CID 46243605
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2H-furan-5-one
CID 25189025
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid
CID 11423456
(3aR,5S,6S,6aR)-2,2-dimethyl-6-(methylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 157277902
ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 10913965
(1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885604
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885600
(NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine
CID 11054777

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone?
The IUPAC name of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone (CID 102259057) is [(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone.
What is the SMILES notation for [(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone?
The canonical SMILES for [(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone is C=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)[C@H]1C[C@@H](C=C)C[C@H]1C=C.
What is the InChIKey of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone?
The InChIKey is MEWGJPTVQJNLQA-WDBLWHFESA-N. The full InChI is InChI=1S/C20H28O5/c1-6-9-22-17-16(23-19-18(17)24-20(4,5)25-19)15(21)14-11-12(7-2)10-13(14)8-3/h6-8,12-14,16-19H,1-3,9-11H2,4-5H3/t12-,13+,14-,16+,17-,18+,19+/m0/s1.
What are the key properties of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone?
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone has a molecular weight of 348.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone is sourced from PubChem (CID 102259057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).