(1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione

C12H10O3 — CID 124921392

IUPAC(1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
SMILESO=C1OC(=O)[C@H]2C3[C@@H]4C5C6C(C(C54)[C@H]12)[C@@H]63
InChIInChI=1S/C12H10O3/c13-11-9-7-3-1-2-5(7)6(2)8(4(1)3)10(9)12(14)15-11/h1-10H/t1?,2?,3-,4?,5-,6?,7?,8?,9+,10+/m1/s1
InChIKeyJFCSHHUQDPLGHG-HGRGRESKSA-N
MW202.21 g/mol
LogP0.30
Rot. Bonds

About (1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione

(1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione (PubChem CID 124921392) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is (1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione.

Molecular Properties

Compound Name(1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
PubChem CID124921392
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name(1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
SMILESO=C1OC(=O)[C@H]2C3[C@@H]4C5C6C(C(C54)[C@H]12)[C@@H]63
InChIInChI=1S/C12H10O3/c13-11-9-7-3-1-2-5(7)6(2)8(4(1)3)10(9)12(14)15-11/h1-10H/t1?,2?,3-,4?,5-,6?,7?,8?,9+,10+/m1/s1
InChIKeyJFCSHHUQDPLGHG-HGRGRESKSA-N
XLogP0.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione with MolForge

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Related Compounds

4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 20681928
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione
CID 98100728
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 87492074
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione
CID 10265793
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 549393
(2S,6R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 57216876

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
The IUPAC name of (1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione (CID 124921392) is (1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione.
What is the SMILES notation for (1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
The canonical SMILES for (1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione is O=C1OC(=O)[C@H]2C3[C@@H]4C5C6C(C(C54)[C@H]12)[C@@H]63.
What is the InChIKey of (1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
The InChIKey is JFCSHHUQDPLGHG-HGRGRESKSA-N. The full InChI is InChI=1S/C12H10O3/c13-11-9-7-3-1-2-5(7)6(2)8(4(1)3)10(9)12(14)15-11/h1-10H/t1?,2?,3-,4?,5-,6?,7?,8?,9+,10+/m1/s1.
What are the key properties of (1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione?
(1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione has a molecular weight of 202.21 g/mol, XLogP of 0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione is sourced from PubChem (CID 124921392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).