(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide

C39H63NO5Si2 — CID 89329054

IUPAC(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide
SMILESC=C1C[C@H](CCCCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O[C@H]1CC[C@H](CC(C)C(=O)N(C)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H63NO5Si2/c1-30-28-32(20-18-19-27-39(6,7)47(42,34-21-14-12-15-22-34)35-23-16-13-17-24-35)44-36(30)26-25-33(45-46(10,11)38(3,4)5)29-31(2)37(41)40(8)43-9/h12-17,21-24,31-33,36,42H,1,18-20,25-29H2,2-11H3/t31?,32-,33+,36-/m0/s1
InChIKeyWCLPIWSLGICTTN-FDMQZJDRSA-N
MW682.11 g/mol
LogP8.01
Rot. Bonds17

About (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide (PubChem CID 89329054) has the molecular formula C39H63NO5Si2 and a molecular weight of 682.11 g/mol. Its IUPAC name is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide.

Molecular Properties

Compound Name(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide
PubChem CID89329054
Molecular FormulaC39H63NO5Si2
Molecular Weight682.11 g/mol
Exact Mass681.42
IUPAC Name(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide
SMILESC=C1C[C@H](CCCCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O[C@H]1CC[C@H](CC(C)C(=O)N(C)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H63NO5Si2/c1-30-28-32(20-18-19-27-39(6,7)47(42,34-21-14-12-15-22-34)35-23-16-13-17-24-35)44-36(30)26-25-33(45-46(10,11)38(3,4)5)29-31(2)37(41)40(8)43-9/h12-17,21-24,31-33,36,42H,1,18-20,25-29H2,2-11H3/t31?,32-,33+,36-/m0/s1
InChIKeyWCLPIWSLGICTTN-FDMQZJDRSA-N
XLogP8.01
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.11
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide?
The IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide (CID 89329054) is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide.
What is the SMILES notation for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide?
The canonical SMILES for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide is C=C1C[C@H](CCCCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O[C@H]1CC[C@H](CC(C)C(=O)N(C)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide?
The InChIKey is WCLPIWSLGICTTN-FDMQZJDRSA-N. The full InChI is InChI=1S/C39H63NO5Si2/c1-30-28-32(20-18-19-27-39(6,7)47(42,34-21-14-12-15-22-34)35-23-16-13-17-24-35)44-36(30)26-25-33(45-46(10,11)38(3,4)5)29-31(2)37(41)40(8)43-9/h12-17,21-24,31-33,36,42H,1,18-20,25-29H2,2-11H3/t31?,32-,33+,36-/m0/s1.
What are the key properties of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide?
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide has a molecular weight of 682.11 g/mol, XLogP of 8.01, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide is sourced from PubChem (CID 89329054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).