ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate

C15H22O6 — CID 10859486

IUPACethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O
InChIInChI=1S/C15H22O6/c1-2-18-11(16)7-6-10-12(17)13-14(19-10)21-15(20-13)8-4-3-5-9-15/h6-7,10,12-14,17H,2-5,8-9H2,1H3/b7-6+/t10-,12+,13-,14-/m1/s1
InChIKeyJOGSFUFSYGUKOE-MRWNENIJSA-N
MW298.34 g/mol
LogP1.27
Rot. Bonds3

About ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate

ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate (PubChem CID 10859486) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate
PubChem CID10859486
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Nameethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O
InChIInChI=1S/C15H22O6/c1-2-18-11(16)7-6-10-12(17)13-14(19-10)21-15(20-13)8-4-3-5-9-15/h6-7,10,12-14,17H,2-5,8-9H2,1H3/b7-6+/t10-,12+,13-,14-/m1/s1
InChIKeyJOGSFUFSYGUKOE-MRWNENIJSA-N
XLogP1.27
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate 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

ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate
CID 6156658
ethyl (E)-3-(2-oxaspiro[5.5]undecan-3-yl)prop-2-enoate
CID 102285324
ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11458791
ethyl (E)-3-(1-oxaspiro[4.5]decan-3-yl)prop-2-enoate
CID 168932647
CID 42560815
CID 42560815
ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate
CID 132515341
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,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127
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
ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate
CID 45358459

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate (CID 10859486) is ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O.
What is the InChIKey of ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate?
The InChIKey is JOGSFUFSYGUKOE-MRWNENIJSA-N. The full InChI is InChI=1S/C15H22O6/c1-2-18-11(16)7-6-10-12(17)13-14(19-10)21-15(20-13)8-4-3-5-9-15/h6-7,10,12-14,17H,2-5,8-9H2,1H3/b7-6+/t10-,12+,13-,14-/m1/s1.
What are the key properties of ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate?
ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate is sourced from PubChem (CID 10859486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).