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

C15H27BO2 — CID 12842268

IUPAC(1S,2S,6R,8S)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)CCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C15H27BO2/c1-10(2)6-7-16-17-13-9-11-8-12(14(11,3)4)15(13,5)18-16/h10-13H,6-9H2,1-5H3/t11-,12-,13+,15-/m0/s1
InChIKeyIZFYOXHHLDCNCH-XPCVCDNBSA-N
MW250.19 g/mol
LogP3.76
Rot. Bonds3

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

(1S,2S,6R,8S)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 12842268) has the molecular formula C15H27BO2 and a molecular weight of 250.19 g/mol. Its IUPAC name is (1S,2S,6R,8S)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,8S)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID12842268
Molecular FormulaC15H27BO2
Molecular Weight250.19 g/mol
Exact Mass250.21
IUPAC Name(1S,2S,6R,8S)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)CCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C15H27BO2/c1-10(2)6-7-16-17-13-9-11-8-12(14(11,3)4)15(13,5)18-16/h10-13H,6-9H2,1-5H3/t11-,12-,13+,15-/m0/s1
InChIKeyIZFYOXHHLDCNCH-XPCVCDNBSA-N
XLogP3.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.76
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)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,6R,8S)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 12842268) is (1S,2S,6R,8S)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R,8S)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,8S)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC(C)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)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is IZFYOXHHLDCNCH-XPCVCDNBSA-N. The full InChI is InChI=1S/C15H27BO2/c1-10(2)6-7-16-17-13-9-11-8-12(14(11,3)4)15(13,5)18-16/h10-13H,6-9H2,1-5H3/t11-,12-,13+,15-/m0/s1.
What are the key properties of (1S,2S,6R,8S)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R,8S)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 250.19 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8S)-2,9,9-trimethyl-4-(3-methylbutyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 12842268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).