dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate

C22H32O6 — CID 163084647

IUPACdimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate
SMILESCOC(=O)/C1=C\CC[C@]2(C)O[C@H]2CC/C(C(=O)OC)=C\[C@@H]2O[C@@]2(C(C)C)CC1
InChIInChI=1S/C22H32O6/c1-14(2)22-12-10-15(19(23)25-4)7-6-11-21(3)17(27-21)9-8-16(20(24)26-5)13-18(22)28-22/h7,13-14,17-18H,6,8-12H2,1-5H3/b15-7-,16-13+/t17-,18-,21-,22+/m0/s1
InChIKeyCMMSHXJIVVKGEQ-UWPLMODMSA-N
MW392.49 g/mol
LogP3.49
Rot. Bonds3

About dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate

dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate (PubChem CID 163084647) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate
PubChem CID163084647
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namedimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate
SMILESCOC(=O)/C1=C\CC[C@]2(C)O[C@H]2CC/C(C(=O)OC)=C\[C@@H]2O[C@@]2(C(C)C)CC1
InChIInChI=1S/C22H32O6/c1-14(2)22-12-10-15(19(23)25-4)7-6-11-21(3)17(27-21)9-8-16(20(24)26-5)13-18(22)28-22/h7,13-14,17-18H,6,8-12H2,1-5H3/b15-7-,16-13+/t17-,18-,21-,22+/m0/s1
InChIKeyCMMSHXJIVVKGEQ-UWPLMODMSA-N
XLogP3.49
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate?
The IUPAC name of dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate (CID 163084647) is dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate?
The canonical SMILES for dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate is COC(=O)/C1=C\CC[C@]2(C)O[C@H]2CC/C(C(=O)OC)=C\[C@@H]2O[C@@]2(C(C)C)CC1.
What is the InChIKey of dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate?
The InChIKey is CMMSHXJIVVKGEQ-UWPLMODMSA-N. The full InChI is InChI=1S/C22H32O6/c1-14(2)22-12-10-15(19(23)25-4)7-6-11-21(3)17(27-21)9-8-16(20(24)26-5)13-18(22)28-22/h7,13-14,17-18H,6,8-12H2,1-5H3/b15-7-,16-13+/t17-,18-,21-,22+/m0/s1.
What are the key properties of dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate?
dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate has a molecular weight of 392.49 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate is sourced from PubChem (CID 163084647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).