[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane

C41H74O4Si3 — CID 51055200

IUPAC[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC1[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]1([C@@H]1C[C@H]1COCc1ccccc1)[C@]2(C)CCC[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H74O4Si3/c1-36(2,3)46(11,12)43-29-33-40(32-25-31(32)28-42-27-30-21-18-17-19-22-30)26-35(45-48(15,16)38(7,8)9)41(33)34(23-20-24-39(40,41)10)44-47(13,14)37(4,5)6/h17-19,21-22,31-35H,20,23-29H2,1-16H3/t31-,32+,33?,34+,35-,39-,40-,41-/m0/s1
InChIKeyCEKUFVNDDIKUNF-HMVKFVDESA-N
MW715.30 g/mol
LogP11.84
Rot. Bonds12

About [(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane

[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane (PubChem CID 51055200) has the molecular formula C41H74O4Si3 and a molecular weight of 715.30 g/mol. Its IUPAC name is [(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane
PubChem CID51055200
Molecular FormulaC41H74O4Si3
Molecular Weight715.30 g/mol
Exact Mass714.49
IUPAC Name[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC1[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]1([C@@H]1C[C@H]1COCc1ccccc1)[C@]2(C)CCC[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H74O4Si3/c1-36(2,3)46(11,12)43-29-33-40(32-25-31(32)28-42-27-30-21-18-17-19-22-30)26-35(45-48(15,16)38(7,8)9)41(33)34(23-20-24-39(40,41)10)44-47(13,14)37(4,5)6/h17-19,21-22,31-35H,20,23-29H2,1-16H3/t31-,32+,33?,34+,35-,39-,40-,41-/m0/s1
InChIKeyCEKUFVNDDIKUNF-HMVKFVDESA-N
XLogP11.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.30
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 156904487
((1S,3S,3aS,4R,7aS,8R)-1-((1R,2R)-2-((Benzyloxy)methyl)cyclopropyl)-3,4-bis((tert-butyldimethylsilyl)oxy)-7a-methyloctahydro-1,3a-methanoinden-8-yl)methanol
CID 51055172
(1S,3S,3aR,7aS)-1-((1R,2R)-2-((Benzyloxy)methyl)cyclopropyl)-3-((tert-butyldimethylsilyl)oxy)-7a-methyl-8-methylenehexahydro-1,3a-methanoinden-4(1H)-one
CID 51055175
(((1S,3S,3aS,4R,7aS)-1-((1R,2R)-2-((Benzyloxy)methyl)cyclopropyl)-7a-methyl-8-methyleneoctahydro-1,3a-methanoindene-3,4-diyl)bis(oxy))bis(tert-butyldimethylsilane)
CID 51055189
(1S,3S,3aS,4R,7aS)-1-((1R,2R)-2-((Benzyloxy)methyl)cyclopropyl)-7a-methyl-8-methyleneoctahydro-1,3a-methanoindene-3,4-diol
CID 51055199
(1S,3S,3aS,4R,7aS)-1-((1R,2R)-2-((Benzyloxy)methyl)cyclopropyl)-3-((tert-butyldimethylsilyl)oxy)-7a-methyl-8-methyleneoctahydro-1,3a-methanoinden-4-ol
CID 51055207
ethyl (E)-3-[(6'S,9'S,10'S)-9'-[tert-butyl(dimethyl)silyl]oxy-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-7'-yl]prop-2-enoate
CID 134849749
tert-butyl-[(6'S,9'S,10'S)-7'-ethenyl-6'-methyl-10'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,2'-tricyclo[5.2.1.01,6]decane]-9'-yl]oxy-dimethylsilane
CID 134862820
2-(7a-Methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propoxy-tert-butyl-dimethylsilane
CID 139704666
(7,7-Dimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl-trimethoxysilane;ethoxymethylbenzene
CID 158945292
Trimethoxy-[[7-methyl-7-(2-phenylmethoxyethyl)-2-bicyclo[2.2.1]heptanyl]oxymethyl]silane
CID 173871354
[(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 174105652

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane (CID 51055200) is [(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCC1[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]1([C@@H]1C[C@H]1COCc1ccccc1)[C@]2(C)CCC[C@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is CEKUFVNDDIKUNF-HMVKFVDESA-N. The full InChI is InChI=1S/C41H74O4Si3/c1-36(2,3)46(11,12)43-29-33-40(32-25-31(32)28-42-27-30-21-18-17-19-22-30)26-35(45-48(15,16)38(7,8)9)41(33)34(23-20-24-39(40,41)10)44-47(13,14)37(4,5)6/h17-19,21-22,31-35H,20,23-29H2,1-16H3/t31-,32+,33?,34+,35-,39-,40-,41-/m0/s1.
What are the key properties of [(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane?
[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 715.30 g/mol, XLogP of 11.84, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-10-tricyclo[5.2.1.01,6]decanyl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 51055200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).