[(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate

C44H49NO7S — CID 102309361

IUPAC[(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate
SMILESCC1(C)OC[C@H]([C@H]2C[C@H](SC#N)[C@@H](O)[C@@H]3[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C(OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]23)O1
InChIInChI=1S/C44H49NO7S/c1-44(2)51-28-35(52-44)34-23-36(53-29-45)39(46)38-37(34)40(47-24-30-15-7-3-8-16-30)42(49-26-32-19-11-5-12-20-32)43(50-27-33-21-13-6-14-22-33)41(38)48-25-31-17-9-4-10-18-31/h3-22,34-43,46H,23-28H2,1-2H3/t34-,35-,36+,37-,38-,39-,40-,41-,42?,43+/m1/s1
InChIKeyKWKQNMKFIIGPJP-PACGDTHCSA-N
MW735.94 g/mol
LogP7.69
Rot. Bonds14

About [(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate

[(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate (PubChem CID 102309361) has the molecular formula C44H49NO7S and a molecular weight of 735.94 g/mol. Its IUPAC name is [(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate.

Molecular Properties

Compound Name[(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate
PubChem CID102309361
Molecular FormulaC44H49NO7S
Molecular Weight735.94 g/mol
Exact Mass735.32
IUPAC Name[(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate
SMILESCC1(C)OC[C@H]([C@H]2C[C@H](SC#N)[C@@H](O)[C@@H]3[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C(OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]23)O1
InChIInChI=1S/C44H49NO7S/c1-44(2)51-28-35(52-44)34-23-36(53-29-45)39(46)38-37(34)40(47-24-30-15-7-3-8-16-30)42(49-26-32-19-11-5-12-20-32)43(50-27-33-21-13-6-14-22-33)41(38)48-25-31-17-9-4-10-18-31/h3-22,34-43,46H,23-28H2,1-2H3/t34-,35-,36+,37-,38-,39-,40-,41-,42?,43+/m1/s1
InChIKeyKWKQNMKFIIGPJP-PACGDTHCSA-N
XLogP7.69
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.94
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate with MolForge

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Related Compounds

(1S,2S,3S,4R,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3-triol
CID 102309359
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
CID 11740029
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 12840404
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate?
The IUPAC name of [(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate (CID 102309361) is [(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate.
What is the SMILES notation for [(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate?
The canonical SMILES for [(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate is CC1(C)OC[C@H]([C@H]2C[C@H](SC#N)[C@@H](O)[C@@H]3[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C(OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]23)O1.
What is the InChIKey of [(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate?
The InChIKey is KWKQNMKFIIGPJP-PACGDTHCSA-N. The full InChI is InChI=1S/C44H49NO7S/c1-44(2)51-28-35(52-44)34-23-36(53-29-45)39(46)38-37(34)40(47-24-30-15-7-3-8-16-30)42(49-26-32-19-11-5-12-20-32)43(50-27-33-21-13-6-14-22-33)41(38)48-25-31-17-9-4-10-18-31/h3-22,34-43,46H,23-28H2,1-2H3/t34-,35-,36+,37-,38-,39-,40-,41-,42?,43+/m1/s1.
What are the key properties of [(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate?
[(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate has a molecular weight of 735.94 g/mol, XLogP of 7.69, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] thiocyanate is sourced from PubChem (CID 102309361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).