(1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one

C14H12O2 — CID 101453249

IUPAC(1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one
SMILESO=C1Oc2ccccc2[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H12O2/c15-14-13-9-6-5-8(7-9)12(13)10-3-1-2-4-11(10)16-14/h1-6,8-9,12-13H,7H2/t8-,9+,12-,13-/m1/s1
InChIKeyPWVJRCQQAGQYIW-OTMMVIPVSA-N
MW212.25 g/mol
LogP2.51
Rot. Bonds

About (1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one

(1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one (PubChem CID 101453249) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one.

Molecular Properties

Compound Name(1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one
PubChem CID101453249
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name(1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one
SMILESO=C1Oc2ccccc2[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H12O2/c15-14-13-9-6-5-8(7-9)12(13)10-3-1-2-4-11(10)16-14/h1-6,8-9,12-13H,7H2/t8-,9+,12-,13-/m1/s1
InChIKeyPWVJRCQQAGQYIW-OTMMVIPVSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one with MolForge

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Related Compounds

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3-Phenyl-2-benzofuranone
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methyl 9H-xanthene-9-carboxylate
CID 699662
2-(9H-xanthen-9-yl)acetic acid
CID 834662
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CID 2902827
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CID 3871907
3,4-Dihydro-4-methyl-2H-1-benzopyran-2-one
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Coumane
CID 71586811
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CID 626461

Frequently Asked Questions

What is the IUPAC name of (1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one?
The IUPAC name of (1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one (CID 101453249) is (1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one.
What is the SMILES notation for (1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one?
The canonical SMILES for (1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one is O=C1Oc2ccccc2[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one?
The InChIKey is PWVJRCQQAGQYIW-OTMMVIPVSA-N. The full InChI is InChI=1S/C14H12O2/c15-14-13-9-6-5-8(7-9)12(13)10-3-1-2-4-11(10)16-14/h1-6,8-9,12-13H,7H2/t8-,9+,12-,13-/m1/s1.
What are the key properties of (1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one?
(1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one has a molecular weight of 212.25 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,11R,12R)-9-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7,13-tetraen-10-one is sourced from PubChem (CID 101453249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).