[(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate

C21H40BNO4Si — CID 23250816

IUPAC[(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O[C@@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[Si](C)(C)C)C(C)C
InChIInChI=1S/C21H40BNO4Si/c1-13(2)23(14(3)4)19(24)25-18(28(8,9)10)22-26-17-12-15-11-16(20(15,5)6)21(17,7)27-22/h13-18H,11-12H2,1-10H3/t15-,16-,17+,18+,21-/m0/s1
InChIKeyFBRQTFAICVUKTO-KAUDDPROSA-N
MW409.45 g/mol
LogP4.76
Rot. Bonds5

About [(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate

[(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate (PubChem CID 23250816) has the molecular formula C21H40BNO4Si and a molecular weight of 409.45 g/mol. Its IUPAC name is [(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate
PubChem CID23250816
Molecular FormulaC21H40BNO4Si
Molecular Weight409.45 g/mol
Exact Mass409.28
IUPAC Name[(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O[C@@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[Si](C)(C)C)C(C)C
InChIInChI=1S/C21H40BNO4Si/c1-13(2)23(14(3)4)19(24)25-18(28(8,9)10)22-26-17-12-15-11-16(20(15,5)6)21(17,7)27-22/h13-18H,11-12H2,1-10H3/t15-,16-,17+,18+,21-/m0/s1
InChIKeyFBRQTFAICVUKTO-KAUDDPROSA-N
XLogP4.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate (CID 23250816) is [(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)O[C@@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[Si](C)(C)C)C(C)C.
What is the InChIKey of [(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is FBRQTFAICVUKTO-KAUDDPROSA-N. The full InChI is InChI=1S/C21H40BNO4Si/c1-13(2)23(14(3)4)19(24)25-18(28(8,9)10)22-26-17-12-15-11-16(20(15,5)6)21(17,7)27-22/h13-18H,11-12H2,1-10H3/t15-,16-,17+,18+,21-/m0/s1.
What are the key properties of [(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate?
[(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 409.45 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-trimethylsilylmethyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 23250816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).