ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate

C18H30O8 — CID 135018794

IUPACethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H30O8/c1-8-21-14(19)15(2,3)18(20)13-12(24-17(6,7)26-13)11(25-18)10-9-22-16(4,5)23-10/h10-13,20H,8-9H2,1-7H3/t10-,11+,12-,13-,18?/m0/s1
InChIKeyJNFASVCESRJDMA-JDNHXKKDSA-N
MW374.43 g/mol
LogP1.33
Rot. Bonds4

About ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate

ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate (PubChem CID 135018794) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate
PubChem CID135018794
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Nameethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H30O8/c1-8-21-14(19)15(2,3)18(20)13-12(24-17(6,7)26-13)11(25-18)10-9-22-16(4,5)23-10/h10-13,20H,8-9H2,1-7H3/t10-,11+,12-,13-,18?/m0/s1
InChIKeyJNFASVCESRJDMA-JDNHXKKDSA-N
XLogP1.33
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate with MolForge

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Related Compounds

Syringolide 2
CID 10957551
Syringolide 1
CID 11747697
4,7-Dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 73083948
Cephalosporolide H
CID 49831822
Cephalosporolide I
CID 102234230
Penisporolide B
CID 102275970
Penisporolide A
CID 139583469
methyl 2-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 10880784
ethyl 2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate
CID 102046649
ethyl (1'R,3'R,3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
CID 134930824
ethyl 2-[(3aS,6R,6aS)-4-acetyloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate
CID 135018659
ethyl 2-[(3aS,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate
CID 135018904

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate (CID 135018794) is ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1(O)O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate?
The InChIKey is JNFASVCESRJDMA-JDNHXKKDSA-N. The full InChI is InChI=1S/C18H30O8/c1-8-21-14(19)15(2,3)18(20)13-12(24-17(6,7)26-13)11(25-18)10-9-22-16(4,5)23-10/h10-13,20H,8-9H2,1-7H3/t10-,11+,12-,13-,18?/m0/s1.
What are the key properties of ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate?
ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate has a molecular weight of 374.43 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate is sourced from PubChem (CID 135018794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).