methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate

C14H22O2 — CID 11550331

IUPACmethyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate
SMILESC=C1CCC[C@@H](C)[C@]12CC[C@H](C(=O)OC)C2
InChIInChI=1S/C14H22O2/c1-10-5-4-6-11(2)14(10)8-7-12(9-14)13(15)16-3/h11-12H,1,4-9H2,2-3H3/t11-,12+,14+/m1/s1
InChIKeyXQUYPAMDOKRYDZ-DYEKYZERSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds1

About methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate

methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate (PubChem CID 11550331) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate
PubChem CID11550331
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate
SMILESC=C1CCC[C@@H](C)[C@]12CC[C@H](C(=O)OC)C2
InChIInChI=1S/C14H22O2/c1-10-5-4-6-11(2)14(10)8-7-12(9-14)13(15)16-3/h11-12H,1,4-9H2,2-3H3/t11-,12+,14+/m1/s1
InChIKeyXQUYPAMDOKRYDZ-DYEKYZERSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
CID 11095260
Negombatolactone
CID 46939593
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
CID 111351
Phellinulin M
CID 146684164
(5R)-5-[2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-5-methyloxolan-2-one
CID 162875557
methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate
CID 134853725
methyl (1R)-1-(3,3-difluoroprop-1-en-2-yl)-6,6,7-trimethyl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
CID 134969873
methyl (1R,2R,5R)-2-methyl-5-propan-2-yl-1-prop-2-enylcyclopentane-1-carboxylate
CID 56595630
methyl 2-[(1R)-1,2-dimethyl-3-methylidenecyclopentyl]acetate
CID 162420347
methyl 2-[(1S)-1,2-dimethyl-3-methylidenecyclopentyl]acetate
CID 162420348
2,2-Dimethyl-3-methylenebicyclo(2.2.1)heptane-1-carboxylic acid
CID 3637451

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate (CID 11550331) is methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate is C=C1CCC[C@@H](C)[C@]12CC[C@H](C(=O)OC)C2.
What is the InChIKey of methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate?
The InChIKey is XQUYPAMDOKRYDZ-DYEKYZERSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-5-4-6-11(2)14(10)8-7-12(9-14)13(15)16-3/h11-12H,1,4-9H2,2-3H3/t11-,12+,14+/m1/s1.
What are the key properties of methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate?
methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 11550331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).