(1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one

C10H12O5 — CID 10560531

IUPAC(1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
SMILES[2H][C@@]12OC(=O)[C@@H]3C[C@H]4[C@@H]([C@@H]31)[C@](C)(O[C@@H]4O)O2
InChIInChI=1S/C10H12O5/c1-10-6-4(8(12)14-10)2-3-5(6)9(15-10)13-7(3)11/h3-6,8-9,12H,2H2,1H3/t3-,4+,5-,6+,8+,9+,10-/m1/s1/i9D
InChIKeyFKQDHUBITWNORZ-UZEUWYKXSA-N
MW213.21 g/mol
LogP-0.17
Rot. Bonds

About (1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one

(1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one (PubChem CID 10560531) has the molecular formula C10H12O5 and a molecular weight of 213.21 g/mol. Its IUPAC name is (1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one.

Molecular Properties

Compound Name(1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
PubChem CID10560531
Molecular FormulaC10H12O5
Molecular Weight213.21 g/mol
Exact Mass213.07
IUPAC Name(1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
SMILES[2H][C@@]12OC(=O)[C@@H]3C[C@H]4[C@@H]([C@@H]31)[C@](C)(O[C@@H]4O)O2
InChIInChI=1S/C10H12O5/c1-10-6-4(8(12)14-10)2-3-5(6)9(15-10)13-7(3)11/h3-6,8-9,12H,2H2,1H3/t3-,4+,5-,6+,8+,9+,10-/m1/s1/i9D
InChIKeyFKQDHUBITWNORZ-UZEUWYKXSA-N
XLogP-0.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The IUPAC name of (1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one (CID 10560531) is (1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one.
What is the SMILES notation for (1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The canonical SMILES for (1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one is [2H][C@@]12OC(=O)[C@@H]3C[C@H]4[C@@H]([C@@H]31)[C@](C)(O[C@@H]4O)O2.
What is the InChIKey of (1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The InChIKey is FKQDHUBITWNORZ-UZEUWYKXSA-N. The full InChI is InChI=1S/C10H12O5/c1-10-6-4(8(12)14-10)2-3-5(6)9(15-10)13-7(3)11/h3-6,8-9,12H,2H2,1H3/t3-,4+,5-,6+,8+,9+,10-/m1/s1/i9D.
What are the key properties of (1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
(1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one has a molecular weight of 213.21 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,7S,9R,10S,11S)-1-deuterio-7-hydroxy-9-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one is sourced from PubChem (CID 10560531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).