methyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate

C24H32O7 — CID 10342765

IUPACmethyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate
SMILESCOC(=O)[C@@]12C=C[C@@H]3[C@@]4(C)CC=C[C@@H](C)[C@@H]4C[C@H]4OC(OC)[C@H](OC(C)=O)[C@@H]1[C@@]34CO2
InChIInChI=1S/C24H32O7/c1-13-7-6-9-22(3)15(13)11-17-23-12-29-24(21(26)28-5,10-8-16(22)23)19(23)18(30-14(2)25)20(27-4)31-17/h6-8,10,13,15-20H,9,11-12H2,1-5H3/t13-,15+,16-,17-,18-,19-,20?,22+,23+,24-/m1/s1
InChIKeyWVTZHTBADUDLIA-NNSBQSCDSA-N
MW432.51 g/mol
LogP2.64
Rot. Bonds3

About methyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate

methyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate (PubChem CID 10342765) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is methyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-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,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate
PubChem CID10342765
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Namemethyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate
SMILESCOC(=O)[C@@]12C=C[C@@H]3[C@@]4(C)CC=C[C@@H](C)[C@@H]4C[C@H]4OC(OC)[C@H](OC(C)=O)[C@@H]1[C@@]34CO2
InChIInChI=1S/C24H32O7/c1-13-7-6-9-22(3)15(13)11-17-23-12-29-24(21(26)28-5,10-8-16(22)23)19(23)18(30-14(2)25)20(27-4)31-17/h6-8,10,13,15-20H,9,11-12H2,1-5H3/t13-,15+,16-,17-,18-,19-,20?,22+,23+,24-/m1/s1
InChIKeyWVTZHTBADUDLIA-NNSBQSCDSA-N
XLogP2.64
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-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,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-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,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate (CID 10342765) is methyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-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,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-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,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate is COC(=O)[C@@]12C=C[C@@H]3[C@@]4(C)CC=C[C@@H](C)[C@@H]4C[C@H]4OC(OC)[C@H](OC(C)=O)[C@@H]1[C@@]34CO2.
What is the InChIKey of methyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate?
The InChIKey is WVTZHTBADUDLIA-NNSBQSCDSA-N. The full InChI is InChI=1S/C24H32O7/c1-13-7-6-9-22(3)15(13)11-17-23-12-29-24(21(26)28-5,10-8-16(22)23)19(23)18(30-14(2)25)20(27-4)31-17/h6-8,10,13,15-20H,9,11-12H2,1-5H3/t13-,15+,16-,17-,18-,19-,20?,22+,23+,24-/m1/s1.
What are the key properties of methyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate?
methyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-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 432.51 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-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 10342765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).