methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate

C12H16O5 — CID 44596940

IUPACmethyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate
SMILESCOC(=O)[C@@]12[C@@H]3OC(C)(O[C@@H]3C=C[C@@H]1C)[C@@H]2O
InChIInChI=1S/C12H16O5/c1-6-4-5-7-8-12(6,10(14)15-3)9(13)11(2,16-7)17-8/h4-9,13H,1-3H3/t6-,7+,8+,9-,11?,12+/m0/s1
InChIKeyCMKNRAGJXTXODZ-PMKMNUDMSA-N
MW240.25 g/mol
LogP0.23
Rot. Bonds1

About methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate

methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate (PubChem CID 44596940) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate
PubChem CID44596940
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate
SMILESCOC(=O)[C@@]12[C@@H]3OC(C)(O[C@@H]3C=C[C@@H]1C)[C@@H]2O
InChIInChI=1S/C12H16O5/c1-6-4-5-7-8-12(6,10(14)15-3)9(13)11(2,16-7)17-8/h4-9,13H,1-3H3/t6-,7+,8+,9-,11?,12+/m0/s1
InChIKeyCMKNRAGJXTXODZ-PMKMNUDMSA-N
XLogP0.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate with MolForge

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Related Compounds

(4S,5S,6R,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
CID 637134
Spiroleptosphol
CID 44561069
Trichocladinol E
CID 73891092
Trichocladinol D
CID 76313895
Trichocladinol G
CID 76332013
(3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one
CID 127047750
Massarigenin A
CID 22297595
[(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate
CID 44596849
Spiroleptosphol C
CID 46207398
Spiroleptosphol B
CID 102025315
Hydroleptosphol
CID 139583416
Arthropsolide D
CID 139584737

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate?
The IUPAC name of methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate (CID 44596940) is methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate.
What is the SMILES notation for methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate?
The canonical SMILES for methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate is COC(=O)[C@@]12[C@@H]3OC(C)(O[C@@H]3C=C[C@@H]1C)[C@@H]2O.
What is the InChIKey of methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate?
The InChIKey is CMKNRAGJXTXODZ-PMKMNUDMSA-N. The full InChI is InChI=1S/C12H16O5/c1-6-4-5-7-8-12(6,10(14)15-3)9(13)11(2,16-7)17-8/h4-9,13H,1-3H3/t6-,7+,8+,9-,11?,12+/m0/s1.
What are the key properties of methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate?
methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate is sourced from PubChem (CID 44596940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).