(4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one

C31H44BNO6Si2 — CID 58668374

IUPAC(4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(C=C[C@@]13COB(c1ccccc1)O3)CC(=O)N2OCc1ccccc1
InChIInChI=1S/C31H44BNO6Si2/c1-29(2,3)41(7,8)38-28-27(37-40(4,5)6)30(21-26(34)33(30)36-22-24-15-11-9-12-16-24)19-20-31(28)23-35-32(39-31)25-17-13-10-14-18-25/h9-20,27-28H,21-23H2,1-8H3/t27-,28+,30+,31-/m1/s1
InChIKeyVLNRVLOREFZMQR-HNRHMXCFSA-N
MW593.68 g/mol
LogP5.45
Rot. Bonds8

About (4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one

(4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one (PubChem CID 58668374) has the molecular formula C31H44BNO6Si2 and a molecular weight of 593.68 g/mol. Its IUPAC name is (4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one.

Molecular Properties

Compound Name(4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one
PubChem CID58668374
Molecular FormulaC31H44BNO6Si2
Molecular Weight593.68 g/mol
Exact Mass593.28
IUPAC Name(4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(C=C[C@@]13COB(c1ccccc1)O3)CC(=O)N2OCc1ccccc1
InChIInChI=1S/C31H44BNO6Si2/c1-29(2,3)41(7,8)38-28-27(37-40(4,5)6)30(21-26(34)33(30)36-22-24-15-11-9-12-16-24)19-20-31(28)23-35-32(39-31)25-17-13-10-14-18-25/h9-20,27-28H,21-23H2,1-8H3/t27-,28+,30+,31-/m1/s1
InChIKeyVLNRVLOREFZMQR-HNRHMXCFSA-N
XLogP5.45
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one?
The IUPAC name of (4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one (CID 58668374) is (4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one.
What is the SMILES notation for (4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one?
The canonical SMILES for (4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(C=C[C@@]13COB(c1ccccc1)O3)CC(=O)N2OCc1ccccc1.
What is the InChIKey of (4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one?
The InChIKey is VLNRVLOREFZMQR-HNRHMXCFSA-N. The full InChI is InChI=1S/C31H44BNO6Si2/c1-29(2,3)41(7,8)38-28-27(37-40(4,5)6)30(21-26(34)33(30)36-22-24-15-11-9-12-16-24)19-20-31(28)23-35-32(39-31)25-17-13-10-14-18-25/h9-20,27-28H,21-23H2,1-8H3/t27-,28+,30+,31-/m1/s1.
What are the key properties of (4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one?
(4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one has a molecular weight of 593.68 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-3-phenylmethoxy-13-trimethylsilyloxy-9,11-dioxa-3-aza-10-boradispiro[3.2.47.24]tridec-5-en-2-one is sourced from PubChem (CID 58668374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).