ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate

C14H18O4 — CID 11322661

IUPACethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1C21OCCO1
InChIInChI=1S/C14H18O4/c1-2-16-13(15)11-9-10-5-3-4-6-12(11)14(10)17-7-8-18-14/h3-6,10-12H,2,7-9H2,1H3/t10-,11+,12+/m1/s1
InChIKeyQUXIUNMYSMGMLO-WOPDTQHZSA-N
MW250.29 g/mol
LogP1.67
Rot. Bonds2

About ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate

ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate (PubChem CID 11322661) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate
PubChem CID11322661
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1C21OCCO1
InChIInChI=1S/C14H18O4/c1-2-16-13(15)11-9-10-5-3-4-6-12(11)14(10)17-7-8-18-14/h3-6,10-12H,2,7-9H2,1H3/t10-,11+,12+/m1/s1
InChIKeyQUXIUNMYSMGMLO-WOPDTQHZSA-N
XLogP1.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate 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 (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250183
10,10-Diethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 420501
methyl 2-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10801860
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
methyl 2-[(8R,9R)-9-[(2E)-penta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369012
methyl 2-[(8R,9R)-9-[(2E,4E)-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369015
methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369022
methyl (Z)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 134898412
methyl (3'aS,7'aR)-6'-ethylspiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-4'-carboxylate
CID 10989198
methyl 2-[(8R,9R)-9-pent-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 91249302
methyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 172552515
ethyl 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 172552516

Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate?
The IUPAC name of ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate (CID 11322661) is ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate.
What is the SMILES notation for ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate?
The canonical SMILES for ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate is CCOC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1C21OCCO1.
What is the InChIKey of ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate?
The InChIKey is QUXIUNMYSMGMLO-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-16-13(15)11-9-10-5-3-4-6-12(11)14(10)17-7-8-18-14/h3-6,10-12H,2,7-9H2,1H3/t10-,11+,12+/m1/s1.
What are the key properties of ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate?
ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate is sourced from PubChem (CID 11322661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).