(1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione

C14H16O5 — CID 91758442

IUPAC(1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione
SMILESCC1=C2C(=O)OC[C@@]2(C)[C@]23CCC[C@]2(CC(=O)O3)O1
InChIInChI=1S/C14H16O5/c1-8-10-11(16)17-7-12(10,2)14-5-3-4-13(14,18-8)6-9(15)19-14/h3-7H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyGSLMDSYIKPBPAJ-MGPQQGTHSA-N
MW264.28 g/mol
LogP1.46
Rot. Bonds

About (1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione

(1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione (PubChem CID 91758442) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione.

Molecular Properties

Compound Name(1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione
PubChem CID91758442
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione
SMILESCC1=C2C(=O)OC[C@@]2(C)[C@]23CCC[C@]2(CC(=O)O3)O1
InChIInChI=1S/C14H16O5/c1-8-10-11(16)17-7-12(10,2)14-5-3-4-13(14,18-8)6-9(15)19-14/h3-7H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyGSLMDSYIKPBPAJ-MGPQQGTHSA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione?
The IUPAC name of (1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione (CID 91758442) is (1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione.
What is the SMILES notation for (1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione?
The canonical SMILES for (1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione is CC1=C2C(=O)OC[C@@]2(C)[C@]23CCC[C@]2(CC(=O)O3)O1.
What is the InChIKey of (1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione?
The InChIKey is GSLMDSYIKPBPAJ-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H16O5/c1-8-10-11(16)17-7-12(10,2)14-5-3-4-13(14,18-8)6-9(15)19-14/h3-7H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of (1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione?
(1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione has a molecular weight of 264.28 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R)-2,7-dimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione is sourced from PubChem (CID 91758442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).