ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate

C20H30O9 — CID 101020510

IUPACethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1/C(=C/CO)CO[C@@]12O[C@H]([C@H]1COC(C)(C)O1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C20H30O9/c1-6-23-17(22)13-11(7-8-21)9-25-20(13)16-15(27-19(4,5)29-16)14(28-20)12-10-24-18(2,3)26-12/h7,12-16,21H,6,8-10H2,1-5H3/b11-7+/t12-,13+,14-,15-,16-,20-/m1/s1
InChIKeyZSVQDZFHARKHNE-RYLFAFMNSA-N
MW414.45 g/mol
LogP0.88
Rot. Bonds4

About ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate

ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate (PubChem CID 101020510) has the molecular formula C20H30O9 and a molecular weight of 414.45 g/mol. Its IUPAC name is ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate
PubChem CID101020510
Molecular FormulaC20H30O9
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Nameethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1/C(=C/CO)CO[C@@]12O[C@H]([C@H]1COC(C)(C)O1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C20H30O9/c1-6-23-17(22)13-11(7-8-21)9-25-20(13)16-15(27-19(4,5)29-16)14(28-20)12-10-24-18(2,3)26-12/h7,12-16,21H,6,8-10H2,1-5H3/b11-7+/t12-,13+,14-,15-,16-,20-/m1/s1
InChIKeyZSVQDZFHARKHNE-RYLFAFMNSA-N
XLogP0.88
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate with MolForge

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Related Compounds

ethyl (E)-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]prop-2-enoate
CID 101189686
ethyl (E)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10935474
methyl (3aS,4S,6R,6aS)-4-amino-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 10925164
ethyl 3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 11088377
(2E)-2-[(3aR,6S,6aR)-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-ylidene]ethanol
CID 56926760
cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
CID 10377713
ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70353326
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 90365268
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-methylprop-2-enoate
CID 19761985
CID 134998621
CID 134998621

Frequently Asked Questions

What is the IUPAC name of ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate?
The IUPAC name of ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate (CID 101020510) is ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate.
What is the SMILES notation for ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate?
The canonical SMILES for ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate is CCOC(=O)[C@@H]1/C(=C/CO)CO[C@@]12O[C@H]([C@H]1COC(C)(C)O1)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate?
The InChIKey is ZSVQDZFHARKHNE-RYLFAFMNSA-N. The full InChI is InChI=1S/C20H30O9/c1-6-23-17(22)13-11(7-8-21)9-25-20(13)16-15(27-19(4,5)29-16)14(28-20)12-10-24-18(2,3)26-12/h7,12-16,21H,6,8-10H2,1-5H3/b11-7+/t12-,13+,14-,15-,16-,20-/m1/s1.
What are the key properties of ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate?
ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3'R,3aR,4R,4'Z,6R,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate is sourced from PubChem (CID 101020510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).