(1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene

C10H12O — CID 101397990

IUPAC(1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1[C@@H]2C[C@H]2O[C@@H]12
InChIInChI=1S/C10H12O/c1-2-6-3-5(1)7-4-8-10(11-8)9(6)7/h1-2,5-10H,3-4H2/t5-,6+,7+,8+,9-,10+/m0/s1
InChIKeyJSTWXIAXKDUEOU-NSTDSTDXSA-N
MW148.21 g/mol
LogP1.60
Rot. Bonds

About (1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene

(1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene (PubChem CID 101397990) has the molecular formula C10H12O and a molecular weight of 148.21 g/mol. Its IUPAC name is (1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene.

Molecular Properties

Compound Name(1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
PubChem CID101397990
Molecular FormulaC10H12O
Molecular Weight148.21 g/mol
Exact Mass148.09
IUPAC Name(1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1[C@@H]2C[C@H]2O[C@@H]12
InChIInChI=1S/C10H12O/c1-2-6-3-5(1)7-4-8-10(11-8)9(6)7/h1-2,5-10H,3-4H2/t5-,6+,7+,8+,9-,10+/m0/s1
InChIKeyJSTWXIAXKDUEOU-NSTDSTDXSA-N
XLogP1.60
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene?
The IUPAC name of (1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene (CID 101397990) is (1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene.
What is the SMILES notation for (1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene?
The canonical SMILES for (1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene is C1=C[C@H]2C[C@@H]1[C@H]1[C@@H]2C[C@H]2O[C@@H]12.
What is the InChIKey of (1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene?
The InChIKey is JSTWXIAXKDUEOU-NSTDSTDXSA-N. The full InChI is InChI=1S/C10H12O/c1-2-6-3-5(1)7-4-8-10(11-8)9(6)7/h1-2,5-10H,3-4H2/t5-,6+,7+,8+,9-,10+/m0/s1.
What are the key properties of (1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene?
(1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene has a molecular weight of 148.21 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R,7R,8R)-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene is sourced from PubChem (CID 101397990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).