(1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde

C13H14O3 — CID 11820670

IUPAC(1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde
SMILESO=C[C@@]12C=CC3(OCCO3)[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H14O3/c14-8-12-3-4-13(15-5-6-16-13)11(12)9-1-2-10(12)7-9/h1-4,8-11H,5-7H2/t9-,10+,11-,12-/m1/s1
InChIKeyRZXJJDPAYRSQDV-WRWGMCAJSA-N
MW218.25 g/mol
LogP1.31
Rot. Bonds1

About (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde

(1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde (PubChem CID 11820670) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde.

Molecular Properties

Compound Name(1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde
PubChem CID11820670
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde
SMILESO=C[C@@]12C=CC3(OCCO3)[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H14O3/c14-8-12-3-4-13(15-5-6-16-13)11(12)9-1-2-10(12)7-9/h1-4,8-11H,5-7H2/t9-,10+,11-,12-/m1/s1
InChIKeyRZXJJDPAYRSQDV-WRWGMCAJSA-N
XLogP1.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde with MolForge

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Related Compounds

2-[(1'S,5'R)-6'-methylidenespiro[1,3-dioxolane-2,4'-bicyclo[3.2.1]oct-2-ene]-1'-yl]acetaldehyde
CID 132491294
ethyl (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carboxylate
CID 10015560
(1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]
CID 10420451
(1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde
CID 10680548
(1'R,2'S,7'R,8'S)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 15448600
(1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 101062127

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde?
The IUPAC name of (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde (CID 11820670) is (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde.
What is the SMILES notation for (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde?
The canonical SMILES for (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde is O=C[C@@]12C=CC3(OCCO3)[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde?
The InChIKey is RZXJJDPAYRSQDV-WRWGMCAJSA-N. The full InChI is InChI=1S/C13H14O3/c14-8-12-3-4-13(15-5-6-16-13)11(12)9-1-2-10(12)7-9/h1-4,8-11H,5-7H2/t9-,10+,11-,12-/m1/s1.
What are the key properties of (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde?
(1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde has a molecular weight of 218.25 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde is sourced from PubChem (CID 11820670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).