[(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]methanol

C35H60O4Si2 — CID 51055172

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]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@]2([C@@H]3C[C@H]3COCc3ccccc3)C(CO)[C@]13[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]32C
InChIInChI=1S/C35H60O4Si2/c1-31(2,3)40(8,9)38-29-18-15-19-33(7)34(27-20-26(27)24-37-23-25-16-13-12-14-17-25)21-30(35(29,33)28(34)22-36)39-41(10,11)32(4,5)6/h12-14,16-17,26-30,36H,15,18-24H2,1-11H3/t26-,27+,28?,29+,30-,33-,34-,35-/m0/s1
InChIKeyPVLZXVYBXHAKNE-NYTVWOMHSA-N
MW601.03 g/mol
LogP8.81
Rot. Bonds10

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]methanol

[(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]methanol (PubChem CID 51055172) has the molecular formula C35H60O4Si2 and a molecular weight of 601.03 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]methanol.

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]methanol
PubChem CID51055172
Molecular FormulaC35H60O4Si2
Molecular Weight601.03 g/mol
Exact Mass600.40
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]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@]2([C@@H]3C[C@H]3COCc3ccccc3)C(CO)[C@]13[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]32C
InChIInChI=1S/C35H60O4Si2/c1-31(2,3)40(8,9)38-29-18-15-19-33(7)34(27-20-26(27)24-37-23-25-16-13-12-14-17-25)21-30(35(29,33)28(34)22-36)39-41(10,11)32(4,5)6/h12-14,16-17,26-30,36H,15,18-24H2,1-11H3/t26-,27+,28?,29+,30-,33-,34-,35-/m0/s1
InChIKeyPVLZXVYBXHAKNE-NYTVWOMHSA-N
XLogP8.81
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.03
LogP ≤ 58.81
H-Bond Donors ≤ 51
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]methanol with MolForge

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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]methanol?
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]methanol (CID 51055172) 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]methanol.
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]methanol?
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]methanol is CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2([C@@H]3C[C@H]3COCc3ccccc3)C(CO)[C@]13[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]32C.
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]methanol?
The InChIKey is PVLZXVYBXHAKNE-NYTVWOMHSA-N. The full InChI is InChI=1S/C35H60O4Si2/c1-31(2,3)40(8,9)38-29-18-15-19-33(7)34(27-20-26(27)24-37-23-25-16-13-12-14-17-25)21-30(35(29,33)28(34)22-36)39-41(10,11)32(4,5)6/h12-14,16-17,26-30,36H,15,18-24H2,1-11H3/t26-,27+,28?,29+,30-,33-,34-,35-/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]methanol?
[(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]methanol has a molecular weight of 601.03 g/mol, XLogP of 8.81, 10 rotatable bonds, 1 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]methanol is sourced from PubChem (CID 51055172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).