(1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one

C12H16O3 — CID 640549

IUPAC(1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one
SMILESO=C1OC2(CCCC2)[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C12H16O3/c13-11-9-7-3-4-8(14-7)10(9)12(15-11)5-1-2-6-12/h7-10H,1-6H2/t7-,8+,9-,10+/m1/s1
InChIKeyOQADPUQHSUHQHJ-RGOKHQFPSA-N
MW208.26 g/mol
LogP1.65
Rot. Bonds

About (1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one

(1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one (PubChem CID 640549) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one
PubChem CID640549
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one
SMILESO=C1OC2(CCCC2)[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C12H16O3/c13-11-9-7-3-4-8(14-7)10(9)12(15-11)5-1-2-6-12/h7-10H,1-6H2/t7-,8+,9-,10+/m1/s1
InChIKeyOQADPUQHSUHQHJ-RGOKHQFPSA-N
XLogP1.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one?
The IUPAC name of (1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one (CID 640549) is (1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one?
The canonical SMILES for (1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one is O=C1OC2(CCCC2)[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one?
The InChIKey is OQADPUQHSUHQHJ-RGOKHQFPSA-N. The full InChI is InChI=1S/C12H16O3/c13-11-9-7-3-4-8(14-7)10(9)12(15-11)5-1-2-6-12/h7-10H,1-6H2/t7-,8+,9-,10+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one?
(1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one has a molecular weight of 208.26 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one is sourced from PubChem (CID 640549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).