(2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C16H27BO2 — CID 102243641

IUPAC(2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC1(C)C2CC1[C@]1(C)OB(C3CCCCC3)O[C@H]1C2
InChIInChI=1S/C16H27BO2/c1-15(2)11-9-13(15)16(3)14(10-11)18-17(19-16)12-7-5-4-6-8-12/h11-14H,4-10H2,1-3H3/t11?,13?,14-,16-/m0/s1
InChIKeyZXYKYFYHWLCPDV-DTVYBNOISA-N
MW262.20 g/mol
LogP4.05
Rot. Bonds1

About (2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 102243641) has the molecular formula C16H27BO2 and a molecular weight of 262.20 g/mol. Its IUPAC name is (2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID102243641
Molecular FormulaC16H27BO2
Molecular Weight262.20 g/mol
Exact Mass262.21
IUPAC Name(2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC1(C)C2CC1[C@]1(C)OB(C3CCCCC3)O[C@H]1C2
InChIInChI=1S/C16H27BO2/c1-15(2)11-9-13(15)16(3)14(10-11)18-17(19-16)12-7-5-4-6-8-12/h11-14H,4-10H2,1-3H3/t11?,13?,14-,16-/m0/s1
InChIKeyZXYKYFYHWLCPDV-DTVYBNOISA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
CID 91667151
(2R)-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
CID 58831629
(2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
CID 134692393
(2R)-2-[(1R,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride
CID 154825522
(2R)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride
CID 2769398
(2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride
CID 53482063
(1S,2S,6R,8R)-2,9,9-trimethyl-4-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 154825387
2-amino-1-[(2R)-2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894744
2-amino-1-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894746
2-amino-1-[2-[(2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 59282806
4-tert-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 123353253
2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 91667190

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 102243641) is (2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC1(C)C2CC1[C@]1(C)OB(C3CCCCC3)O[C@H]1C2.
What is the InChIKey of (2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is ZXYKYFYHWLCPDV-DTVYBNOISA-N. The full InChI is InChI=1S/C16H27BO2/c1-15(2)11-9-13(15)16(3)14(10-11)18-17(19-16)12-7-5-4-6-8-12/h11-14H,4-10H2,1-3H3/t11?,13?,14-,16-/m0/s1.
What are the key properties of (2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 262.20 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 102243641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).