(1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol

C47H62O5SSi — CID 15521065

IUPAC(1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol
SMILESCC1=C(O[Si](C(C)C)(C(C)C)C(C)C)C[C@@](O)([C@@H](O)C2=CCCC=C2C(OCc2ccccc2)OCc2ccccc2)C(C)(C)/C1=C/Sc1ccccc1
InChIInChI=1S/C47H62O5SSi/c1-33(2)54(34(3)4,35(5)6)52-43-29-47(49,46(8,9)42(36(43)7)32-53-39-25-17-12-18-26-39)44(48)40-27-19-20-28-41(40)45(50-30-37-21-13-10-14-22-37)51-31-38-23-15-11-16-24-38/h10-18,21-28,32-35,44-45,48-49H,19-20,29-31H2,1-9H3/b42-32+/t44-,47+/m0/s1
InChIKeyWZUIOZGVWMPHHL-HQKNEDTESA-N
MW767.16 g/mol
LogP12.06
Rot. Bonds16

About (1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol

(1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol (PubChem CID 15521065) has the molecular formula C47H62O5SSi and a molecular weight of 767.16 g/mol. Its IUPAC name is (1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol
PubChem CID15521065
Molecular FormulaC47H62O5SSi
Molecular Weight767.16 g/mol
Exact Mass766.41
IUPAC Name(1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol
SMILESCC1=C(O[Si](C(C)C)(C(C)C)C(C)C)C[C@@](O)([C@@H](O)C2=CCCC=C2C(OCc2ccccc2)OCc2ccccc2)C(C)(C)/C1=C/Sc1ccccc1
InChIInChI=1S/C47H62O5SSi/c1-33(2)54(34(3)4,35(5)6)52-43-29-47(49,46(8,9)42(36(43)7)32-53-39-25-17-12-18-26-39)44(48)40-27-19-20-28-41(40)45(50-30-37-21-13-10-14-22-37)51-31-38-23-15-11-16-24-38/h10-18,21-28,32-35,44-45,48-49H,19-20,29-31H2,1-9H3/b42-32+/t44-,47+/m0/s1
InChIKeyWZUIOZGVWMPHHL-HQKNEDTESA-N
XLogP12.06
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.16
LogP ≤ 512.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol with MolForge

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Related Compounds

(2S,4S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-phenylmethoxy-6-trityloxyhexan-2-ol
CID 11366557
[(4S,5S,7E)-4-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-2,6,6,8-tetramethyl-7-(phenylsulfanylmethylidene)-1,3-dioxa-2-boraspiro[4.5]dec-8-en-9-yl]oxy-tri(propan-2-yl)silane
CID 15381763
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273835
t-Butyldimethylsilyl 4-O-benzyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273843
t-Butyldimethylsilyl 4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273858
t-Butyldimethylsilyl 3-O-acetyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273869
[(2S,3S,5R,6R)-3-[(1S,3R,8R,9R,10S,14S)-6,6-ditert-butyl-12,12-dimethyl-9-tri(propan-2-yl)silyloxy-2,5,7,11,13-pentaoxa-6-silatricyclo[8.4.0.03,8]tetradecan-14-yl]-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methanol
CID 102215803
2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol
CID 134982159
(3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol
CID 138982694
(2S,3S,4R,6S)-6-[(2R,3R)-2,3-bis(phenylmethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylsulfanylpropan-2-yl)-4-phenylmethoxyoxan-3-ol
CID 139249852
Bn(-3)2,6-deoxy-L-lyxHex(a1-4)[Bn(-3)]2,6-deoxy-L-lyxHex(a)-SPh
CID 10973652
(6S,8R,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 58678977

Frequently Asked Questions

What is the IUPAC name of (1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol?
The IUPAC name of (1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol (CID 15521065) is (1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol.
What is the SMILES notation for (1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol?
The canonical SMILES for (1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol is CC1=C(O[Si](C(C)C)(C(C)C)C(C)C)C[C@@](O)([C@@H](O)C2=CCCC=C2C(OCc2ccccc2)OCc2ccccc2)C(C)(C)/C1=C/Sc1ccccc1.
What is the InChIKey of (1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol?
The InChIKey is WZUIOZGVWMPHHL-HQKNEDTESA-N. The full InChI is InChI=1S/C47H62O5SSi/c1-33(2)54(34(3)4,35(5)6)52-43-29-47(49,46(8,9)42(36(43)7)32-53-39-25-17-12-18-26-39)44(48)40-27-19-20-28-41(40)45(50-30-37-21-13-10-14-22-37)51-31-38-23-15-11-16-24-38/h10-18,21-28,32-35,44-45,48-49H,19-20,29-31H2,1-9H3/b42-32+/t44-,47+/m0/s1.
What are the key properties of (1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol?
(1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol has a molecular weight of 767.16 g/mol, XLogP of 12.06, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol is sourced from PubChem (CID 15521065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).