methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate

C21H30O5 — CID 91524532

IUPACmethyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
SMILESCOC(=O)[C@]12CCC3[C@@]4(C)CCCC(C)C4CC4OC(=O)CC1[C@]43CO2
InChIInChI=1S/C21H30O5/c1-12-5-4-7-19(2)13(12)9-16-20-11-25-21(18(23)24-3,8-6-14(19)20)15(20)10-17(22)26-16/h12-16H,4-11H2,1-3H3/t12?,13?,14?,15?,16?,19-,20+,21-/m0/s1
InChIKeyVGXWBOJSQFSURT-BAHHMPRHSA-N
MW362.47 g/mol
LogP3.10
Rot. Bonds1

About methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate

methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate (PubChem CID 91524532) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate.

Molecular Properties

Compound Namemethyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
PubChem CID91524532
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namemethyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
SMILESCOC(=O)[C@]12CCC3[C@@]4(C)CCCC(C)C4CC4OC(=O)CC1[C@]43CO2
InChIInChI=1S/C21H30O5/c1-12-5-4-7-19(2)13(12)9-16-20-11-25-21(18(23)24-3,8-6-14(19)20)15(20)10-17(22)26-16/h12-16H,4-11H2,1-3H3/t12?,13?,14?,15?,16?,19-,20+,21-/m0/s1
InChIKeyVGXWBOJSQFSURT-BAHHMPRHSA-N
XLogP3.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate?
The IUPAC name of methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate (CID 91524532) is methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate.
What is the SMILES notation for methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate?
The canonical SMILES for methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate is COC(=O)[C@]12CCC3[C@@]4(C)CCCC(C)C4CC4OC(=O)CC1[C@]43CO2.
What is the InChIKey of methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate?
The InChIKey is VGXWBOJSQFSURT-BAHHMPRHSA-N. The full InChI is InChI=1S/C21H30O5/c1-12-5-4-7-19(2)13(12)9-16-20-11-25-21(18(23)24-3,8-6-14(19)20)15(20)10-17(22)26-16/h12-16H,4-11H2,1-3H3/t12?,13?,14?,15?,16?,19-,20+,21-/m0/s1.
What are the key properties of methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate?
methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,13S,17S)-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate is sourced from PubChem (CID 91524532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).