(1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one

C12H18O5 — CID 10857643

IUPAC(1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one
SMILESCC1(C)O[C@@H]2[C@@H](CO)[C@H]3COC(=O)C[C@H]3[C@@H]2O1
InChIInChI=1S/C12H18O5/c1-12(2)16-10-6-3-9(14)15-5-8(6)7(4-13)11(10)17-12/h6-8,10-11,13H,3-5H2,1-2H3/t6-,7+,8+,10+,11-/m1/s1
InChIKeyVQOYAICPMKSHDI-RLMMANCXSA-N
MW242.27 g/mol
LogP0.31
Rot. Bonds1

About (1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one

(1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one (PubChem CID 10857643) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one.

Molecular Properties

Compound Name(1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one
PubChem CID10857643
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one
SMILESCC1(C)O[C@@H]2[C@@H](CO)[C@H]3COC(=O)C[C@H]3[C@@H]2O1
InChIInChI=1S/C12H18O5/c1-12(2)16-10-6-3-9(14)15-5-8(6)7(4-13)11(10)17-12/h6-8,10-11,13H,3-5H2,1-2H3/t6-,7+,8+,10+,11-/m1/s1
InChIKeyVQOYAICPMKSHDI-RLMMANCXSA-N
XLogP0.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one with MolForge

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Related Compounds

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CID 46211039
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CID 14020067
Nepetaside
CID 138453914
methyl (3S,3aS,4R,5S,6aS)-5-methyl-2-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
CID 118714804
Caiophoraenin
CID 3009696
Isopatriscabrol
CID 11019883
Patriscabrol
CID 11074397
Patriscabroside I
CID 71453062
Jatamanin G
CID 46211040
9-Hydroxysemperoside aglucone
CID 10398318
6,7-Dihydroxy-4-(hydroxymethyl)-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
CID 10560655
(3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 101098709

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one?
The IUPAC name of (1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one (CID 10857643) is (1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one.
What is the SMILES notation for (1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one?
The canonical SMILES for (1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one is CC1(C)O[C@@H]2[C@@H](CO)[C@H]3COC(=O)C[C@H]3[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one?
The InChIKey is VQOYAICPMKSHDI-RLMMANCXSA-N. The full InChI is InChI=1S/C12H18O5/c1-12(2)16-10-6-3-9(14)15-5-8(6)7(4-13)11(10)17-12/h6-8,10-11,13H,3-5H2,1-2H3/t6-,7+,8+,10+,11-/m1/s1.
What are the key properties of (1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one?
(1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one has a molecular weight of 242.27 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8S)-7-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[6.4.0.02,6]dodecan-11-one is sourced from PubChem (CID 10857643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).