[(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate

C46H48O7S — CID 71245068

IUPAC[(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate
SMILESCc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1
InChIInChI=1S/C46H48O7S/c1-30-23-24-33(46(2,3)4)25-40(30)54-44-43(50-27-32-17-9-6-10-18-32)42(41(47)39(52-44)29-49-26-31-15-7-5-8-16-31)53-45(48)51-28-38-36-21-13-11-19-34(36)35-20-12-14-22-37(35)38/h5-25,38-39,41-44,47H,26-29H2,1-4H3/t39-,41-,42+,43-,44+/m1/s1
InChIKeyWLZCUNKEFZEPRY-ZCCIZBBCSA-N
MW744.95 g/mol
LogP9.61
Rot. Bonds12

About [(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate

[(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate (PubChem CID 71245068) has the molecular formula C46H48O7S and a molecular weight of 744.95 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate
PubChem CID71245068
Molecular FormulaC46H48O7S
Molecular Weight744.95 g/mol
Exact Mass744.31
IUPAC Name[(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate
SMILESCc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1
InChIInChI=1S/C46H48O7S/c1-30-23-24-33(46(2,3)4)25-40(30)54-44-43(50-27-32-17-9-6-10-18-32)42(41(47)39(52-44)29-49-26-31-15-7-5-8-16-31)53-45(48)51-28-38-36-21-13-11-19-34(36)35-20-12-14-22-37(35)38/h5-25,38-39,41-44,47H,26-29H2,1-4H3/t39-,41-,42+,43-,44+/m1/s1
InChIKeyWLZCUNKEFZEPRY-ZCCIZBBCSA-N
XLogP9.61
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.95
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate with MolForge

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Related Compounds

[(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
CID 161127711
[2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 155886627
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
(6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158793852
methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 101383912
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
(6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 90276839
[(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate
CID 131741076
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
CID 11479866
[(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
CID 101423298
[2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate
CID 135078190

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate (CID 71245068) is [(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate is Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate?
The InChIKey is WLZCUNKEFZEPRY-ZCCIZBBCSA-N. The full InChI is InChI=1S/C46H48O7S/c1-30-23-24-33(46(2,3)4)25-40(30)54-44-43(50-27-32-17-9-6-10-18-32)42(41(47)39(52-44)29-49-26-31-15-7-5-8-16-31)53-45(48)51-28-38-36-21-13-11-19-34(36)35-20-12-14-22-37(35)38/h5-25,38-39,41-44,47H,26-29H2,1-4H3/t39-,41-,42+,43-,44+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate?
[(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate has a molecular weight of 744.95 g/mol, XLogP of 9.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate is sourced from PubChem (CID 71245068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).