tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate

C19H37NO4Si — CID 134865102

IUPACtert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate
SMILESCO[C@H]1C(C)C=C(C[Si](C)(C)C)[C@H](O)[C@H](NC(=O)OC(C)(C)C)C1C
InChIInChI=1S/C19H37NO4Si/c1-12-10-14(11-25(7,8)9)16(21)15(13(2)17(12)23-6)20-18(22)24-19(3,4)5/h10,12-13,15-17,21H,11H2,1-9H3,(H,20,22)/t12?,13?,15-,16+,17+/m1/s1
InChIKeyVVGPWERRYSSPEU-OQYIOPRESA-N
MW371.59 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate

tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate (PubChem CID 134865102) has the molecular formula C19H37NO4Si and a molecular weight of 371.59 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate
PubChem CID134865102
Molecular FormulaC19H37NO4Si
Molecular Weight371.59 g/mol
Exact Mass371.25
IUPAC Nametert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate
SMILESCO[C@H]1C(C)C=C(C[Si](C)(C)C)[C@H](O)[C@H](NC(=O)OC(C)(C)C)C1C
InChIInChI=1S/C19H37NO4Si/c1-12-10-14(11-25(7,8)9)16(21)15(13(2)17(12)23-6)20-18(22)24-19(3,4)5/h10,12-13,15-17,21H,11H2,1-9H3,(H,20,22)/t12?,13?,15-,16+,17+/m1/s1
InChIKeyVVGPWERRYSSPEU-OQYIOPRESA-N
XLogP3.81
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate (CID 134865102) is tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate is CO[C@H]1C(C)C=C(C[Si](C)(C)C)[C@H](O)[C@H](NC(=O)OC(C)(C)C)C1C.
What is the InChIKey of tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate?
The InChIKey is VVGPWERRYSSPEU-OQYIOPRESA-N. The full InChI is InChI=1S/C19H37NO4Si/c1-12-10-14(11-25(7,8)9)16(21)15(13(2)17(12)23-6)20-18(22)24-19(3,4)5/h10,12-13,15-17,21H,11H2,1-9H3,(H,20,22)/t12?,13?,15-,16+,17+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate?
tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate has a molecular weight of 371.59 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate is sourced from PubChem (CID 134865102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).