methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate

C23H32O5 — CID 10452882

IUPACmethyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate
SMILESCCO[C@@H]1C[C@@H]2[C@@]34CO[C@]2(C(=O)OC)C=C[C@@H]3[C@@]2(C)CC=C[C@@H](C)[C@@H]2C[C@H]4O1
InChIInChI=1S/C23H32O5/c1-5-26-19-12-17-22-13-27-23(17,20(24)25-4)10-8-16(22)21(3)9-6-7-14(2)15(21)11-18(22)28-19/h6-8,10,14-19H,5,9,11-13H2,1-4H3/t14-,15+,16-,17-,18-,19+,21+,22-,23-/m1/s1
InChIKeyUMAHHXBLUNBZCE-OXLNJSLFSA-N
MW388.50 g/mol
LogP3.49
Rot. Bonds3

About methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate

methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate (PubChem CID 10452882) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate
PubChem CID10452882
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate
SMILESCCO[C@@H]1C[C@@H]2[C@@]34CO[C@]2(C(=O)OC)C=C[C@@H]3[C@@]2(C)CC=C[C@@H](C)[C@@H]2C[C@H]4O1
InChIInChI=1S/C23H32O5/c1-5-26-19-12-17-22-13-27-23(17,20(24)25-4)10-8-16(22)21(3)9-6-7-14(2)15(21)11-18(22)28-19/h6-8,10,14-19H,5,9,11-13H2,1-4H3/t14-,15+,16-,17-,18-,19+,21+,22-,23-/m1/s1
InChIKeyUMAHHXBLUNBZCE-OXLNJSLFSA-N
XLogP3.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate?
The IUPAC name of methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate (CID 10452882) is methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate is CCO[C@@H]1C[C@@H]2[C@@]34CO[C@]2(C(=O)OC)C=C[C@@H]3[C@@]2(C)CC=C[C@@H](C)[C@@H]2C[C@H]4O1.
What is the InChIKey of methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate?
The InChIKey is UMAHHXBLUNBZCE-OXLNJSLFSA-N. The full InChI is InChI=1S/C23H32O5/c1-5-26-19-12-17-22-13-27-23(17,20(24)25-4)10-8-16(22)21(3)9-6-7-14(2)15(21)11-18(22)28-19/h6-8,10,14-19H,5,9,11-13H2,1-4H3/t14-,15+,16-,17-,18-,19+,21+,22-,23-/m1/s1.
What are the key properties of methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate?
methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate is sourced from PubChem (CID 10452882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).