(Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one

C47H66O7SSi2 — CID 11285892

IUPAC(Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one
SMILESCC[Si](CC)(CC)O[C@H](C/C=C\C(=O)C[C@H]1SC[C@@H]2C[C@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H]3O[C@]21OC)COCc1ccccc1
InChIInChI=1S/C47H66O7SSi2/c1-8-56(9-2,10-3)54-39(33-50-32-36-21-14-11-15-22-36)24-20-23-38(48)30-45-47(49-7)37(35-55-45)29-43-44(53-47)31-40(52-43)34-51-57(46(4,5)6,41-25-16-12-17-26-41)42-27-18-13-19-28-42/h11-23,25-28,37,39-40,43-45H,8-10,24,29-35H2,1-7H3/b23-20-/t37-,39+,40-,43+,44+,45+,47+/m0/s1
InChIKeyBLQPUWQPLRGJFA-VGJRBLSBSA-N
MW831.28 g/mol
LogP9.10
Rot. Bonds20

About (Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one

(Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one (PubChem CID 11285892) has the molecular formula C47H66O7SSi2 and a molecular weight of 831.28 g/mol. Its IUPAC name is (Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one.

Molecular Properties

Compound Name(Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one
PubChem CID11285892
Molecular FormulaC47H66O7SSi2
Molecular Weight831.28 g/mol
Exact Mass830.41
IUPAC Name(Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one
SMILESCC[Si](CC)(CC)O[C@H](C/C=C\C(=O)C[C@H]1SC[C@@H]2C[C@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H]3O[C@]21OC)COCc1ccccc1
InChIInChI=1S/C47H66O7SSi2/c1-8-56(9-2,10-3)54-39(33-50-32-36-21-14-11-15-22-36)24-20-23-38(48)30-45-47(49-7)37(35-55-45)29-43-44(53-47)31-40(52-43)34-51-57(46(4,5)6,41-25-16-12-17-26-41)42-27-18-13-19-28-42/h11-23,25-28,37,39-40,43-45H,8-10,24,29-35H2,1-7H3/b23-20-/t37-,39+,40-,43+,44+,45+,47+/m0/s1
InChIKeyBLQPUWQPLRGJFA-VGJRBLSBSA-N
XLogP9.10
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.28
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-S-ethyl 4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enethioate
CID 131733236
[(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate
CID 135036253
tert-butyl-diphenyl-[[(5'S,9'R,12'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane
CID 135054608
Bz(-2)[Bn(-3)][Bn(-4)][TBDMS(-6)]Man(a)-SEt
CID 12085670
Methyl 2-O-benzyl-6-O-[tert-butyl(diphenyl)silyl]-3,4-O-(1-methylethylidene)-1-thiohexopyranoside
CID 91699896
tert-butyl-[(2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-diphenylsilane
CID 563573
(Z)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one
CID 10795380
(Z)-3-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]sulfanylpent-3-en-2-one
CID 10985631
Bz(-2)[Bz(-3)][Bz(-4)][TBDMS(-6)]Glc(b)-SEt
CID 11061298
tert-butyl-diphenyl-[[(1'R,2R,3'R,5'S,6S,7'R,9'R)-2-(phenylmethoxymethyl)spiro[2,3-dihydropyran-6,14'-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecane]-5'-yl]methoxy]silane
CID 11181516
[(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate
CID 11216278
Bz(-2)[TBDMS(-3)][Bn(-4)][Bn(-6)]Glc(b)-SEt
CID 11285036

Frequently Asked Questions

What is the IUPAC name of (Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one?
The IUPAC name of (Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one (CID 11285892) is (Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one.
What is the SMILES notation for (Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one?
The canonical SMILES for (Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one is CC[Si](CC)(CC)O[C@H](C/C=C\C(=O)C[C@H]1SC[C@@H]2C[C@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H]3O[C@]21OC)COCc1ccccc1.
What is the InChIKey of (Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one?
The InChIKey is BLQPUWQPLRGJFA-VGJRBLSBSA-N. The full InChI is InChI=1S/C47H66O7SSi2/c1-8-56(9-2,10-3)54-39(33-50-32-36-21-14-11-15-22-36)24-20-23-38(48)30-45-47(49-7)37(35-55-45)29-43-44(53-47)31-40(52-43)34-51-57(46(4,5)6,41-25-16-12-17-26-41)42-27-18-13-19-28-42/h11-23,25-28,37,39-40,43-45H,8-10,24,29-35H2,1-7H3/b23-20-/t37-,39+,40-,43+,44+,45+,47+/m0/s1.
What are the key properties of (Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one?
(Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one has a molecular weight of 831.28 g/mol, XLogP of 9.10, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R)-1-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]-7-phenylmethoxy-6-triethylsilyloxyhept-3-en-2-one is sourced from PubChem (CID 11285892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).