(1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C12H21BO2 — CID 134889699

IUPAC(1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C12H21BO2/c1-5-13-14-10-7-8-6-9(11(8,2)3)12(10,4)15-13/h8-10H,5-7H2,1-4H3/t8-,9-,10+,12-/m0/s1
InChIKeyRJNDETPCVOUWAT-GUDRVLHUSA-N
MW208.11 g/mol
LogP2.73
Rot. Bonds1

About (1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 134889699) has the molecular formula C12H21BO2 and a molecular weight of 208.11 g/mol. Its IUPAC name is (1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID134889699
Molecular FormulaC12H21BO2
Molecular Weight208.11 g/mol
Exact Mass208.16
IUPAC Name(1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C12H21BO2/c1-5-13-14-10-7-8-6-9(11(8,2)3)12(10,4)15-13/h8-10H,5-7H2,1-4H3/t8-,9-,10+,12-/m0/s1
InChIKeyRJNDETPCVOUWAT-GUDRVLHUSA-N
XLogP2.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 134889699) is (1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is RJNDETPCVOUWAT-GUDRVLHUSA-N. The full InChI is InChI=1S/C12H21BO2/c1-5-13-14-10-7-8-6-9(11(8,2)3)12(10,4)15-13/h8-10H,5-7H2,1-4H3/t8-,9-,10+,12-/m0/s1.
What are the key properties of (1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 208.11 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8S)-4-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 134889699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).