(1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene

C12H16O3 — CID 102193143

IUPAC(1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene
SMILESCOC12C3C=C[C@@H]1[C@@H]1COCOC[C@@H]1[C@H]32
InChIInChI=1S/C12H16O3/c1-13-12-9-2-3-10(12)11(12)8-5-15-6-14-4-7(8)9/h2-3,7-11H,4-6H2,1H3/t7-,8+,9-,10?,11-,12?/m1/s1
InChIKeyMFJVVKHZRMSFFN-CHRQYUIFSA-N
MW208.26 g/mol
LogP1.05
Rot. Bonds1

About (1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene

(1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene (PubChem CID 102193143) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene.

Molecular Properties

Compound Name(1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene
PubChem CID102193143
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene
SMILESCOC12C3C=C[C@@H]1[C@@H]1COCOC[C@@H]1[C@H]32
InChIInChI=1S/C12H16O3/c1-13-12-9-2-3-10(12)11(12)8-5-15-6-14-4-7(8)9/h2-3,7-11H,4-6H2,1H3/t7-,8+,9-,10?,11-,12?/m1/s1
InChIKeyMFJVVKHZRMSFFN-CHRQYUIFSA-N
XLogP1.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene?
The IUPAC name of (1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene (CID 102193143) is (1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene.
What is the SMILES notation for (1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene?
The canonical SMILES for (1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene is COC12C3C=C[C@@H]1[C@@H]1COCOC[C@@H]1[C@H]32.
What is the InChIKey of (1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene?
The InChIKey is MFJVVKHZRMSFFN-CHRQYUIFSA-N. The full InChI is InChI=1S/C12H16O3/c1-13-12-9-2-3-10(12)11(12)8-5-15-6-14-4-7(8)9/h2-3,7-11H,4-6H2,1H3/t7-,8+,9-,10?,11-,12?/m1/s1.
What are the key properties of (1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene?
(1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene has a molecular weight of 208.26 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,7R,8R)-3-methoxy-10,12-dioxatetracyclo[6.5.0.02,4.03,7]tridec-5-ene is sourced from PubChem (CID 102193143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).