(7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid

C33H68BNO5Si3 — CID 158318692

IUPAC(7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid
SMILESCC(C)(C)C(C(=O)O)C(CCC[C@H](B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H68BNO5Si3/c1-30(2,3)27(29(36)37)25(39-43(16,17)31(4,5)6)19-18-20-26(35(41(10,11)12)42(13,14)15)34-38-28-24-21-23(32(24,7)8)22-33(28,9)40-34/h23-28H,18-22H2,1-17H3,(H,36,37)/t23-,24+,25?,26-,27?,28-,33+/m1/s1
InChIKeyUHSPTNFTFYLQRF-UFGAWNBZSA-N
MW653.98 g/mol
LogP8.90
Rot. Bonds12

About (7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid

(7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid (PubChem CID 158318692) has the molecular formula C33H68BNO5Si3 and a molecular weight of 653.98 g/mol. Its IUPAC name is (7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid.

Molecular Properties

Compound Name(7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid
PubChem CID158318692
Molecular FormulaC33H68BNO5Si3
Molecular Weight653.98 g/mol
Exact Mass653.45
IUPAC Name(7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid
SMILESCC(C)(C)C(C(=O)O)C(CCC[C@H](B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H68BNO5Si3/c1-30(2,3)27(29(36)37)25(39-43(16,17)31(4,5)6)19-18-20-26(35(41(10,11)12)42(13,14)15)34-38-28-24-21-23(32(24,7)8)22-33(28,9)40-34/h23-28H,18-22H2,1-17H3,(H,36,37)/t23-,24+,25?,26-,27?,28-,33+/m1/s1
InChIKeyUHSPTNFTFYLQRF-UFGAWNBZSA-N
XLogP8.90
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.98
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid?
The IUPAC name of (7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid (CID 158318692) is (7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid.
What is the SMILES notation for (7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid?
The canonical SMILES for (7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid is CC(C)(C)C(C(=O)O)C(CCC[C@H](B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid?
The InChIKey is UHSPTNFTFYLQRF-UFGAWNBZSA-N. The full InChI is InChI=1S/C33H68BNO5Si3/c1-30(2,3)27(29(36)37)25(39-43(16,17)31(4,5)6)19-18-20-26(35(41(10,11)12)42(13,14)15)34-38-28-24-21-23(32(24,7)8)22-33(28,9)40-34/h23-28H,18-22H2,1-17H3,(H,36,37)/t23-,24+,25?,26-,27?,28-,33+/m1/s1.
What are the key properties of (7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid?
(7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid has a molecular weight of 653.98 g/mol, XLogP of 8.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid is sourced from PubChem (CID 158318692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).