[(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

C48H63BO5SSi — CID 15381763

IUPAC[(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
SMILESCB1O[C@@H](C2=CCCC=C2C(OCc2ccccc2)OCc2ccccc2)[C@@]2(CC(O[Si](C(C)C)(C(C)C)C(C)C)=C(C)/C(=C\Sc3ccccc3)C2(C)C)O1
InChIInChI=1S/C48H63BO5SSi/c1-34(2)56(35(3)4,36(5)6)53-44-30-48(47(8,9)43(37(44)7)33-55-40-26-18-13-19-27-40)45(52-49(10)54-48)41-28-20-21-29-42(41)46(50-31-38-22-14-11-15-23-38)51-32-39-24-16-12-17-25-39/h11-19,22-29,33-36,45-46H,20-21,30-32H2,1-10H3/b43-33+/t45-,48+/m0/s1
InChIKeyKNXLOQFABPOHSQ-RNYVCZBVSA-N
MW790.99 g/mol
LogP13.24
Rot. Bonds15

About [(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

[(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 (PubChem CID 15381763) has the molecular formula C48H63BO5SSi and a molecular weight of 790.99 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID15381763
Molecular FormulaC48H63BO5SSi
Molecular Weight790.99 g/mol
Exact Mass790.43
IUPAC Name[(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
SMILESCB1O[C@@H](C2=CCCC=C2C(OCc2ccccc2)OCc2ccccc2)[C@@]2(CC(O[Si](C(C)C)(C(C)C)C(C)C)=C(C)/C(=C\Sc3ccccc3)C2(C)C)O1
InChIInChI=1S/C48H63BO5SSi/c1-34(2)56(35(3)4,36(5)6)53-44-30-48(47(8,9)43(37(44)7)33-55-40-26-18-13-19-27-40)45(52-49(10)54-48)41-28-20-21-29-42(41)46(50-31-38-22-14-11-15-23-38)51-32-39-24-16-12-17-25-39/h11-19,22-29,33-36,45-46H,20-21,30-32H2,1-10H3/b43-33+/t45-,48+/m0/s1
InChIKeyKNXLOQFABPOHSQ-RNYVCZBVSA-N
XLogP13.24
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.99
LogP ≤ 513.24
H-Bond Donors ≤ 50
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'}

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Related Compounds

(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
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl) benzyl]-beta-D-glucopyranose
CID 45273853
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)]6-deoxy-Hex(?1-4)[Bn(-2)][Bn(-3)][Bn(-6)]Hex-SPh
CID 164668712
[(6S,8S,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 58758286
Tert-butyl-dimethyl-[(2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)oxy]silane
CID 59765780
Bn(-3)[TMS(-4)]2,6-deoxy-L-lyxHex(a1-4)[Bn(-3)]2,6-deoxy-L-lyxHex(a)-SPh
CID 67637834
[(6R,8R,8aR)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 90774343
[(2S)-2-(methoxymethoxy)-1-phenylsulfanyl-3-trityloxypropoxy]-trimethylsilane
CID 10030671
[[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane
CID 10031224
[(S)-[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]-trimethylsilane
CID 10347985
[(R)-[(4R,5R)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]-trimethylsilane
CID 10483106
tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-[3-[(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]prop-1-en-2-yloxy]ethoxy]-diphenylsilane
CID 10953163

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CB1O[C@@H](C2=CCCC=C2C(OCc2ccccc2)OCc2ccccc2)[C@@]2(CC(O[Si](C(C)C)(C(C)C)C(C)C)=C(C)/C(=C\Sc3ccccc3)C2(C)C)O1.
What is the InChIKey of [(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?
The InChIKey is KNXLOQFABPOHSQ-RNYVCZBVSA-N. The full InChI is InChI=1S/C48H63BO5SSi/c1-34(2)56(35(3)4,36(5)6)53-44-30-48(47(8,9)43(37(44)7)33-55-40-26-18-13-19-27-40)45(52-49(10)54-48)41-28-20-21-29-42(41)46(50-31-38-22-14-11-15-23-38)51-32-39-24-16-12-17-25-39/h11-19,22-29,33-36,45-46H,20-21,30-32H2,1-10H3/b43-33+/t45-,48+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 790.99 g/mol, XLogP of 13.24, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 15381763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).