dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate

C19H22O6 — CID 10712581

IUPACdimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate
SMILESCOC(=O)[C@@]12[C@H]3C=C[C@](C)(O3)[C@]1(C(=O)OC)[C@H]1C=C3CCCC[C@]32O1
InChIInChI=1S/C19H22O6/c1-16-9-7-12(24-16)19(15(21)23-3)17-8-5-4-6-11(17)10-13(25-17)18(16,19)14(20)22-2/h7,9-10,12-13H,4-6,8H2,1-3H3/t12-,13-,16+,17+,18-,19-/m1/s1
InChIKeyPXZMVIYYVFYPOK-CELYIQNJSA-N
MW346.38 g/mol
LogP1.68
Rot. Bonds2

About dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate

dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate (PubChem CID 10712581) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate
PubChem CID10712581
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Namedimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate
SMILESCOC(=O)[C@@]12[C@H]3C=C[C@](C)(O3)[C@]1(C(=O)OC)[C@H]1C=C3CCCC[C@]32O1
InChIInChI=1S/C19H22O6/c1-16-9-7-12(24-16)19(15(21)23-3)17-8-5-4-6-11(17)10-13(25-17)18(16,19)14(20)22-2/h7,9-10,12-13H,4-6,8H2,1-3H3/t12-,13-,16+,17+,18-,19-/m1/s1
InChIKeyPXZMVIYYVFYPOK-CELYIQNJSA-N
XLogP1.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate (CID 10712581) is dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate is COC(=O)[C@@]12[C@H]3C=C[C@](C)(O3)[C@]1(C(=O)OC)[C@H]1C=C3CCCC[C@]32O1.
What is the InChIKey of dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate?
The InChIKey is PXZMVIYYVFYPOK-CELYIQNJSA-N. The full InChI is InChI=1S/C19H22O6/c1-16-9-7-12(24-16)19(15(21)23-3)17-8-5-4-6-11(17)10-13(25-17)18(16,19)14(20)22-2/h7,9-10,12-13H,4-6,8H2,1-3H3/t12-,13-,16+,17+,18-,19-/m1/s1.
What are the key properties of dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate?
dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3R,6S,7R,8R)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-diene-2,7-dicarboxylate is sourced from PubChem (CID 10712581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).