methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate

C11H14O6 — CID 163042986

IUPACmethyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@]3(O)CO[C@@H](O[C@H]1O)[C@@H]23
InChIInChI=1S/C11H14O6/c1-15-8(12)6-5-2-3-11(14)4-16-10(7(5)11)17-9(6)13/h2-3,5-7,9-10,13-14H,4H2,1H3/t5-,6-,7-,9-,10+,11+/m1/s1
InChIKeyQEGAWOPOQXLXMR-QEEWDVCTSA-N
MW242.23 g/mol
LogP-0.99
Rot. Bonds1

About methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate

methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate (PubChem CID 163042986) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
PubChem CID163042986
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@]3(O)CO[C@@H](O[C@H]1O)[C@@H]23
InChIInChI=1S/C11H14O6/c1-15-8(12)6-5-2-3-11(14)4-16-10(7(5)11)17-9(6)13/h2-3,5-7,9-10,13-14H,4H2,1H3/t5-,6-,7-,9-,10+,11+/m1/s1
InChIKeyQEGAWOPOQXLXMR-QEEWDVCTSA-N
XLogP-0.99
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
The IUPAC name of methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate (CID 163042986) is methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
The canonical SMILES for methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate is COC(=O)[C@H]1[C@H]2C=C[C@]3(O)CO[C@@H](O[C@H]1O)[C@@H]23.
What is the InChIKey of methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
The InChIKey is QEGAWOPOQXLXMR-QEEWDVCTSA-N. The full InChI is InChI=1S/C11H14O6/c1-15-8(12)6-5-2-3-11(14)4-16-10(7(5)11)17-9(6)13/h2-3,5-7,9-10,13-14H,4H2,1H3/t5-,6-,7-,9-,10+,11+/m1/s1.
What are the key properties of methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate has a molecular weight of 242.23 g/mol, XLogP of -0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,7S,8S,9R,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate is sourced from PubChem (CID 163042986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).