[(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate

C24H32O6S — CID 154790774

IUPAC[(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1COC(=O)[C@]12C[C@]1(C)C(C)CCC(OC(=O)/C=C\SC)[C@@H]1C2OC(=O)/C(C)=C\C
InChIInChI=1S/C24H32O6S/c1-7-14(2)21(26)30-20-19-17(29-18(25)10-11-31-6)9-8-15(3)23(19,5)13-24(20)16(4)12-28-22(24)27/h7,10-11,15,17,19-20H,4,8-9,12-13H2,1-3,5-6H3/b11-10-,14-7-/t15?,17?,19-,20?,23-,24-/m1/s1
InChIKeyLWJFULOPSWJZSL-XWRUWUSYSA-N
MW448.58 g/mol
LogP4.21
Rot. Bonds5

About [(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate

[(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 154790774) has the molecular formula C24H32O6S and a molecular weight of 448.58 g/mol. Its IUPAC name is [(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID154790774
Molecular FormulaC24H32O6S
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Name[(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1COC(=O)[C@]12C[C@]1(C)C(C)CCC(OC(=O)/C=C\SC)[C@@H]1C2OC(=O)/C(C)=C\C
InChIInChI=1S/C24H32O6S/c1-7-14(2)21(26)30-20-19-17(29-18(25)10-11-31-6)9-8-15(3)23(19,5)13-24(20)16(4)12-28-22(24)27/h7,10-11,15,17,19-20H,4,8-9,12-13H2,1-3,5-6H3/b11-10-,14-7-/t15?,17?,19-,20?,23-,24-/m1/s1
InChIKeyLWJFULOPSWJZSL-XWRUWUSYSA-N
XLogP4.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
CID 10598852
(7-acetyloxy-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl) 3-methylsulfinylprop-2-enoate
CID 85190767
[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate
CID 163080476
[(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate
CID 162828598
[(2R,3aS,4R,5R,7aR)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (E)-2-methylbut-2-enoate
CID 11034953
[(4S,4aS,5R,6R,8aR)-3,4a,5-trimethyl-6-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 162871044
methyl (1R,2S,3aR,4S,7aR)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-carboxylate
CID 102446504
(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate
CID 162952387
[8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
CID 71436985
[(4S,4aR,5S,8S,8aS,9R,9aR)-4,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate
CID 102141781
[(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 163008533
[(3aR,6S,7S,8S,8aR)-7-[(Z)-but-2-enoyl]-7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylbut-2-enoate
CID 162923909

Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate (CID 154790774) is [(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate is C=C1COC(=O)[C@]12C[C@]1(C)C(C)CCC(OC(=O)/C=C\SC)[C@@H]1C2OC(=O)/C(C)=C\C.
What is the InChIKey of [(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is LWJFULOPSWJZSL-XWRUWUSYSA-N. The full InChI is InChI=1S/C24H32O6S/c1-7-14(2)21(26)30-20-19-17(29-18(25)10-11-31-6)9-8-15(3)23(19,5)13-24(20)16(4)12-28-22(24)27/h7,10-11,15,17,19-20H,4,8-9,12-13H2,1-3,5-6H3/b11-10-,14-7-/t15?,17?,19-,20?,23-,24-/m1/s1.
What are the key properties of [(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate?
[(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 448.58 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 154790774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).