methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate

C17H24O5 — CID 10425388

IUPACmethyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate
SMILESC=C[C@]12[C@@H](C(=O)OC)[C@]3(OC)OCCC(OC14CCCC4)[C@@H]32
InChIInChI=1S/C17H24O5/c1-4-16-12-11(22-15(16)8-5-6-9-15)7-10-21-17(12,20-3)13(16)14(18)19-2/h4,11-13H,1,5-10H2,2-3H3/t11?,12-,13-,16+,17-/m1/s1
InChIKeyMYMHMYSQWHFPRD-LKIRTGRHSA-N
MW308.37 g/mol
LogP2.05
Rot. Bonds3

About methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate

methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate (PubChem CID 10425388) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate
PubChem CID10425388
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namemethyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate
SMILESC=C[C@]12[C@@H](C(=O)OC)[C@]3(OC)OCCC(OC14CCCC4)[C@@H]32
InChIInChI=1S/C17H24O5/c1-4-16-12-11(22-15(16)8-5-6-9-15)7-10-21-17(12,20-3)13(16)14(18)19-2/h4,11-13H,1,5-10H2,2-3H3/t11?,12-,13-,16+,17-/m1/s1
InChIKeyMYMHMYSQWHFPRD-LKIRTGRHSA-N
XLogP2.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate with MolForge

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Related Compounds

(+/-)Methyl (1alpha,1aalpha,3aalpha,6aalpha,6balpha)-1a-ethenyl-octahydro-6a-methoxy-2,2-dimethyl-3,6-dioxacyclobut[cd]indene-1-carboxylate
CID 101669232
methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 10333965
methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 10108178
methyl (1R,2R,3S,10S)-2,10-dideuterio-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 10334070
methyl (1R,2R,3S,10S)-2-deuterio-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 10401567
(3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one
CID 10612888
methyl (1S,2S,3R,6S,10R)-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 100931834
methyl (1S,2S,3R,6R,10R)-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 101669233

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate (CID 10425388) is methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate is C=C[C@]12[C@@H](C(=O)OC)[C@]3(OC)OCCC(OC14CCCC4)[C@@H]32.
What is the InChIKey of methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate?
The InChIKey is MYMHMYSQWHFPRD-LKIRTGRHSA-N. The full InChI is InChI=1S/C17H24O5/c1-4-16-12-11(22-15(16)8-5-6-9-15)7-10-21-17(12,20-3)13(16)14(18)19-2/h4,11-13H,1,5-10H2,2-3H3/t11?,12-,13-,16+,17-/m1/s1.
What are the key properties of methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate?
methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate is sourced from PubChem (CID 10425388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).