(1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one

C10H14O5 — CID 22214434

IUPAC(1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one
SMILESCOC(OC)[C@H]1OC(=O)[C@@H]2[C@H]1C[C@H]1O[C@H]21
InChIInChI=1S/C10H14O5/c1-12-10(13-2)7-4-3-5-8(14-5)6(4)9(11)15-7/h4-8,10H,3H2,1-2H3/t4-,5-,6-,7+,8+/m1/s1
InChIKeyQCMPBVLSGSUMNW-YQXRAVKXSA-N
MW214.22 g/mol
LogP-0.07
Rot. Bonds3

About (1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one

(1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one (PubChem CID 22214434) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one.

Molecular Properties

Compound Name(1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one
PubChem CID22214434
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one
SMILESCOC(OC)[C@H]1OC(=O)[C@@H]2[C@H]1C[C@H]1O[C@H]21
InChIInChI=1S/C10H14O5/c1-12-10(13-2)7-4-3-5-8(14-5)6(4)9(11)15-7/h4-8,10H,3H2,1-2H3/t4-,5-,6-,7+,8+/m1/s1
InChIKeyQCMPBVLSGSUMNW-YQXRAVKXSA-N
XLogP-0.07
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one?
The IUPAC name of (1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one (CID 22214434) is (1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one.
What is the SMILES notation for (1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one?
The canonical SMILES for (1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one is COC(OC)[C@H]1OC(=O)[C@@H]2[C@H]1C[C@H]1O[C@H]21.
What is the InChIKey of (1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one?
The InChIKey is QCMPBVLSGSUMNW-YQXRAVKXSA-N. The full InChI is InChI=1S/C10H14O5/c1-12-10(13-2)7-4-3-5-8(14-5)6(4)9(11)15-7/h4-8,10H,3H2,1-2H3/t4-,5-,6-,7+,8+/m1/s1.
What are the key properties of (1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one?
(1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one has a molecular weight of 214.22 g/mol, XLogP of -0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one is sourced from PubChem (CID 22214434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).