10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate

C12H10O2 — CID 174513009

IUPAC10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate
SMILESC1=CC2OC2C2=C1c1ccccc12.O
InChIInChI=1S/C12H8O.H2O/c1-2-4-8-7(3-1)9-5-6-10-12(13-10)11(8)9;/h1-6,10,12H;1H2
InChIKeySUNKVHUZNDMUGM-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.42
Rot. Bonds

About 10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate

10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate (PubChem CID 174513009) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate.

Molecular Properties

Compound Name10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate
PubChem CID174513009
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate
SMILESC1=CC2OC2C2=C1c1ccccc12.O
InChIInChI=1S/C12H8O.H2O/c1-2-4-8-7(3-1)9-5-6-10-12(13-10)11(8)9;/h1-6,10,12H;1H2
InChIKeySUNKVHUZNDMUGM-UHFFFAOYSA-N
XLogP1.42
TPSA44.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate?
The IUPAC name of 10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate (CID 174513009) is 10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate.
What is the SMILES notation for 10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate?
The canonical SMILES for 10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate is C1=CC2OC2C2=C1c1ccccc12.O.
What is the InChIKey of 10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate?
The InChIKey is SUNKVHUZNDMUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O.H2O/c1-2-4-8-7(3-1)9-5-6-10-12(13-10)11(8)9;/h1-6,10,12H;1H2.
What are the key properties of 10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate?
10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate has a molecular weight of 186.21 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate is sourced from PubChem (CID 174513009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).