(1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one

C10H14O5 — CID 135041029

IUPAC(1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one
SMILESCC1(C)O[C@H]2[C@@H]3CC(=O)O[C@]3(CO)[C@H]2O1
InChIInChI=1S/C10H14O5/c1-9(2)14-7-5-3-6(12)13-10(5,4-11)8(7)15-9/h5,7-8,11H,3-4H2,1-2H3/t5-,7-,8-,10-/m0/s1
InChIKeyRPYIWIFCKGBVJC-BNJNZJEJSA-N
MW214.22 g/mol
LogP-0.19
Rot. Bonds1

About (1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one

(1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one (PubChem CID 135041029) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one.

Molecular Properties

Compound Name(1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one
PubChem CID135041029
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one
SMILESCC1(C)O[C@H]2[C@@H]3CC(=O)O[C@]3(CO)[C@H]2O1
InChIInChI=1S/C10H14O5/c1-9(2)14-7-5-3-6(12)13-10(5,4-11)8(7)15-9/h5,7-8,11H,3-4H2,1-2H3/t5-,7-,8-,10-/m0/s1
InChIKeyRPYIWIFCKGBVJC-BNJNZJEJSA-N
XLogP-0.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5S,6S,7S)-6,7-dihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.2.0]heptan-3-one
CID 11332753
(1R*,5S*,6S*,7R*)-6,7-Dihydroxy-6-hydroxymethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 101472104
ethyl 2-[(1S,5S,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 134830982
ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 134830983
ethyl 2-[(1S,5S,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 134830984
2-[6-(Hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-9-yl]acetic acid
CID 175807426
(1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 10891381
(1S,4R,5R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 11781056
[(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
CID 15293790
[(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl 2,2-dimethylpropanoate
CID 15293791
[(1S,2R,6S,7S,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate
CID 102586597
[(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate
CID 102586601

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one?
The IUPAC name of (1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one (CID 135041029) is (1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one.
What is the SMILES notation for (1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one?
The canonical SMILES for (1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one is CC1(C)O[C@H]2[C@@H]3CC(=O)O[C@]3(CO)[C@H]2O1.
What is the InChIKey of (1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one?
The InChIKey is RPYIWIFCKGBVJC-BNJNZJEJSA-N. The full InChI is InChI=1S/C10H14O5/c1-9(2)14-7-5-3-6(12)13-10(5,4-11)8(7)15-9/h5,7-8,11H,3-4H2,1-2H3/t5-,7-,8-,10-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one?
(1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one has a molecular weight of 214.22 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one is sourced from PubChem (CID 135041029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).