methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate

C18H24O5 — CID 101408092

IUPACmethyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2[C@@H]3C=C[C@](C)([C@@H]2C1=O)[C@H]1OC(C)(C)O[C@@H]31
InChIInChI=1S/C18H24O5/c1-16(2)22-12-9-6-7-17(3,14(12)23-16)11-10(9)8-18(4,13(11)19)15(20)21-5/h6-7,9-12,14H,8H2,1-5H3/t9-,10+,11-,12-,14-,17+,18-/m0/s1
InChIKeyFQXQKFKLTRNOSZ-ZXEPNJKCSA-N
MW320.39 g/mol
LogP2.10
Rot. Bonds1

About methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate

methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate (PubChem CID 101408092) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate
PubChem CID101408092
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namemethyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2[C@@H]3C=C[C@](C)([C@@H]2C1=O)[C@H]1OC(C)(C)O[C@@H]31
InChIInChI=1S/C18H24O5/c1-16(2)22-12-9-6-7-17(3,14(12)23-16)11-10(9)8-18(4,13(11)19)15(20)21-5/h6-7,9-12,14H,8H2,1-5H3/t9-,10+,11-,12-,14-,17+,18-/m0/s1
InChIKeyFQXQKFKLTRNOSZ-ZXEPNJKCSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate?
The IUPAC name of methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate (CID 101408092) is methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate.
What is the SMILES notation for methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate?
The canonical SMILES for methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate is COC(=O)[C@@]1(C)C[C@@H]2[C@@H]3C=C[C@](C)([C@@H]2C1=O)[C@H]1OC(C)(C)O[C@@H]31.
What is the InChIKey of methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate?
The InChIKey is FQXQKFKLTRNOSZ-ZXEPNJKCSA-N. The full InChI is InChI=1S/C18H24O5/c1-16(2)22-12-9-6-7-17(3,14(12)23-16)11-10(9)8-18(4,13(11)19)15(20)21-5/h6-7,9-12,14H,8H2,1-5H3/t9-,10+,11-,12-,14-,17+,18-/m0/s1.
What are the key properties of methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate?
methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6S,7S,8R,10S,12R)-1,4,4,10-tetramethyl-11-oxo-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-10-carboxylate is sourced from PubChem (CID 101408092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).