methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate

C15H24O2S2 — CID 117070025

IUPACmethyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate
SMILESCOC(=O)C[C@H]1C2CCC(C)(C2(C)C)C12SCCS2
InChIInChI=1S/C15H24O2S2/c1-13(2)10-5-6-14(13,3)15(18-7-8-19-15)11(10)9-12(16)17-4/h10-11H,5-9H2,1-4H3/t10?,11-,14?/m0/s1
InChIKeyQEAHIMONONJKKF-CVZZAPKMSA-N
MW300.49 g/mol
LogP3.80
Rot. Bonds2

About methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate

methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate (PubChem CID 117070025) has the molecular formula C15H24O2S2 and a molecular weight of 300.49 g/mol. Its IUPAC name is methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate
PubChem CID117070025
Molecular FormulaC15H24O2S2
Molecular Weight300.49 g/mol
Exact Mass300.12
IUPAC Namemethyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate
SMILESCOC(=O)C[C@H]1C2CCC(C)(C2(C)C)C12SCCS2
InChIInChI=1S/C15H24O2S2/c1-13(2)10-5-6-14(13,3)15(18-7-8-19-15)11(10)9-12(16)17-4/h10-11H,5-9H2,1-4H3/t10?,11-,14?/m0/s1
InChIKeyQEAHIMONONJKKF-CVZZAPKMSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid
CID 88989660
methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 14084988
methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 99959432
methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate
CID 736113
methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate
CID 15887710
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661
methyl 3-(1-methylcyclobutyl)-3-oxopropanoate
CID 115013729
methyl 2-[(2S,4S)-4-(2-methoxy-2-oxoethyl)thietan-2-yl]acetate
CID 70342297
methyl 2-(thian-2-yl)acetate
CID 89356872
methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate
CID 64613951
methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate
CID 141117145
methyl 2-spiro[5.5]undecan-3-ylacetate
CID 118404685

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate?
The IUPAC name of methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate (CID 117070025) is methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate.
What is the SMILES notation for methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate?
The canonical SMILES for methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate is COC(=O)C[C@H]1C2CCC(C)(C2(C)C)C12SCCS2.
What is the InChIKey of methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate?
The InChIKey is QEAHIMONONJKKF-CVZZAPKMSA-N. The full InChI is InChI=1S/C15H24O2S2/c1-13(2)10-5-6-14(13,3)15(18-7-8-19-15)11(10)9-12(16)17-4/h10-11H,5-9H2,1-4H3/t10?,11-,14?/m0/s1.
What are the key properties of methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate?
methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate has a molecular weight of 300.49 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2'S)-4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]acetate is sourced from PubChem (CID 117070025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).