[(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate

C14H16O4 — CID 10955892

IUPAC[(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C12OCCO2
InChIInChI=1S/C14H16O4/c1-8(15)18-12-5-2-9-10-3-4-11(13(9)12)14(10)16-6-7-17-14/h2-5,9-13H,6-7H2,1H3/t9-,10+,11-,12-,13-/m1/s1
InChIKeyGXDDVBOKXXNEHU-NZEXEKPDSA-N
MW248.28 g/mol
LogP1.28
Rot. Bonds1

About [(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate

[(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate (PubChem CID 10955892) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is [(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate.

Molecular Properties

Compound Name[(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate
PubChem CID10955892
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name[(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C12OCCO2
InChIInChI=1S/C14H16O4/c1-8(15)18-12-5-2-9-10-3-4-11(13(9)12)14(10)16-6-7-17-14/h2-5,9-13H,6-7H2,1H3/t9-,10+,11-,12-,13-/m1/s1
InChIKeyGXDDVBOKXXNEHU-NZEXEKPDSA-N
XLogP1.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate with MolForge

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Related Compounds

[(1'S,2'R,3'S,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate
CID 98164151
2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid
CID 125035343
[(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate
CID 125035517
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 161423709
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 11128106

Frequently Asked Questions

What is the IUPAC name of [(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate?
The IUPAC name of [(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate (CID 10955892) is [(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate.
What is the SMILES notation for [(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate?
The canonical SMILES for [(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate is CC(=O)O[C@@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C12OCCO2.
What is the InChIKey of [(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate?
The InChIKey is GXDDVBOKXXNEHU-NZEXEKPDSA-N. The full InChI is InChI=1S/C14H16O4/c1-8(15)18-12-5-2-9-10-3-4-11(13(9)12)14(10)16-6-7-17-14/h2-5,9-13H,6-7H2,1H3/t9-,10+,11-,12-,13-/m1/s1.
What are the key properties of [(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate?
[(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate has a molecular weight of 248.28 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate is sourced from PubChem (CID 10955892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).