[(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate

C33H46O7S2 — CID 10394073

IUPAC[(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate
SMILESCOCOC[C@]1(COC(=S)SC)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1CC3(OCCO3)[C@@]3(C)CC[C@]12C3
InChIInChI=1S/C33H46O7S2/c1-29-13-14-32(19-29)24(18-33(29)38-15-16-39-33)17-25(40-27(34)23-9-6-5-7-10-23)26-30(32,2)11-8-12-31(26,20-36-22-35-3)21-37-28(41)42-4/h5-7,9-10,24-26H,8,11-22H2,1-4H3/t24-,25+,26+,29-,30-,31-,32-/m0/s1
InChIKeyJUVPKKUPSXVSRE-WNTUVGHBSA-N
MW618.86 g/mol
LogP6.63
Rot. Bonds8

About [(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate

[(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate (PubChem CID 10394073) has the molecular formula C33H46O7S2 and a molecular weight of 618.86 g/mol. Its IUPAC name is [(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate.

Molecular Properties

Compound Name[(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate
PubChem CID10394073
Molecular FormulaC33H46O7S2
Molecular Weight618.86 g/mol
Exact Mass618.27
IUPAC Name[(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate
SMILESCOCOC[C@]1(COC(=S)SC)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1CC3(OCCO3)[C@@]3(C)CC[C@]12C3
InChIInChI=1S/C33H46O7S2/c1-29-13-14-32(19-29)24(18-33(29)38-15-16-39-33)17-25(40-27(34)23-9-6-5-7-10-23)26-30(32,2)11-8-12-31(26,20-36-22-35-3)21-37-28(41)42-4/h5-7,9-10,24-26H,8,11-22H2,1-4H3/t24-,25+,26+,29-,30-,31-,32-/m0/s1
InChIKeyJUVPKKUPSXVSRE-WNTUVGHBSA-N
XLogP6.63
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,6R,7R,8R,10S,13S)-6-(acetyloxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
CID 44576068
methyl (1S,2S,6R,7R,8R,10S,12R,13S)-12-acetyloxy-8-benzoyloxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylate
CID 44576123
(1S,2S,6R,7R,8S,10R,12S,13S)-8-benzoyloxy-12-hydroxy-2,6,13-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid
CID 162947415
[(1S,2S,6R,7S,8R,10S,13S)-6-(hydroxymethyl)-2,13-dimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
CID 58535233
[(3aR,5S,5aR,6S,9aR,9bR)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate
CID 162823342
methane;[(2S,3S,4S)-2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl] benzoate
CID 159262059
[(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate
CID 10596580
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate
CID 76804688
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
[(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate
CID 162861649

Frequently Asked Questions

What is the IUPAC name of [(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate?
The IUPAC name of [(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate (CID 10394073) is [(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate.
What is the SMILES notation for [(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate?
The canonical SMILES for [(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate is COCOC[C@]1(COC(=S)SC)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1CC3(OCCO3)[C@@]3(C)CC[C@]12C3.
What is the InChIKey of [(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate?
The InChIKey is JUVPKKUPSXVSRE-WNTUVGHBSA-N. The full InChI is InChI=1S/C33H46O7S2/c1-29-13-14-32(19-29)24(18-33(29)38-15-16-39-33)17-25(40-27(34)23-9-6-5-7-10-23)26-30(32,2)11-8-12-31(26,20-36-22-35-3)21-37-28(41)42-4/h5-7,9-10,24-26H,8,11-22H2,1-4H3/t24-,25+,26+,29-,30-,31-,32-/m0/s1.
What are the key properties of [(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate?
[(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate has a molecular weight of 618.86 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate is sourced from PubChem (CID 10394073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).