(1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione

C13H16O5 — CID 56653562

IUPAC(1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
SMILESCC(C)C1=C[C@@H]2[C@@H]3OC(=O)O[C@@H]3[C@H]1C(=O)[C@@]2(C)O
InChIInChI=1S/C13H16O5/c1-5(2)6-4-7-9-10(18-12(15)17-9)8(6)11(14)13(7,3)16/h4-5,7-10,16H,1-3H3/t7-,8+,9+,10-,13+/m1/s1
InChIKeyYTPHETKVBADJOP-ASKWGEHWSA-N
MW252.27 g/mol
LogP1.05
Rot. Bonds1

About (1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione

(1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione (PubChem CID 56653562) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
PubChem CID56653562
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
SMILESCC(C)C1=C[C@@H]2[C@@H]3OC(=O)O[C@@H]3[C@H]1C(=O)[C@@]2(C)O
InChIInChI=1S/C13H16O5/c1-5(2)6-4-7-9-10(18-12(15)17-9)8(6)11(14)13(7,3)16/h4-5,7-10,16H,1-3H3/t7-,8+,9+,10-,13+/m1/s1
InChIKeyYTPHETKVBADJOP-ASKWGEHWSA-N
XLogP1.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
The IUPAC name of (1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione (CID 56653562) is (1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione.
What is the SMILES notation for (1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
The canonical SMILES for (1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione is CC(C)C1=C[C@@H]2[C@@H]3OC(=O)O[C@@H]3[C@H]1C(=O)[C@@]2(C)O.
What is the InChIKey of (1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
The InChIKey is YTPHETKVBADJOP-ASKWGEHWSA-N. The full InChI is InChI=1S/C13H16O5/c1-5(2)6-4-7-9-10(18-12(15)17-9)8(6)11(14)13(7,3)16/h4-5,7-10,16H,1-3H3/t7-,8+,9+,10-,13+/m1/s1.
What are the key properties of (1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
(1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione has a molecular weight of 252.27 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,9S)-9-hydroxy-9-methyl-11-propan-2-yl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione is sourced from PubChem (CID 56653562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).