(1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

C12H18O4 — CID 66572697

IUPAC(1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESCC(C)(C)O[C@H]1OC(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C12H18O4/c1-12(2,3)16-11-9-7-5-4-6(14-7)8(9)10(13)15-11/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9+,11-/m1/s1
InChIKeyDTVYTIYMHFXFCE-RKYHVTRTSA-N
MW226.27 g/mol
LogP1.48
Rot. Bonds1

About (1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

(1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 66572697) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID66572697
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESCC(C)(C)O[C@H]1OC(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C12H18O4/c1-12(2,3)16-11-9-7-5-4-6(14-7)8(9)10(13)15-11/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9+,11-/m1/s1
InChIKeyDTVYTIYMHFXFCE-RKYHVTRTSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (CID 66572697) is (1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is CC(C)(C)O[C@H]1OC(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1.
What is the InChIKey of (1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is DTVYTIYMHFXFCE-RKYHVTRTSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2,3)16-11-9-7-5-4-6(14-7)8(9)10(13)15-11/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9+,11-/m1/s1.
What are the key properties of (1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
(1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 226.27 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7S)-5-[(2-methylpropan-2-yl)oxy]-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 66572697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).