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

C13H21BO2 — CID 134890709

IUPAC(1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=C(C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C13H21BO2/c1-8(2)14-15-11-7-9-6-10(12(9,3)4)13(11,5)16-14/h9-11H,1,6-7H2,2-5H3/t9-,10-,11?,13-/m0/s1
InChIKeyQYJAXFXJKNMWDQ-GWENJTCBSA-N
MW220.12 g/mol
LogP2.83
Rot. Bonds1

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

(1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 134890709) has the molecular formula C13H21BO2 and a molecular weight of 220.12 g/mol. Its IUPAC name is (1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID134890709
Molecular FormulaC13H21BO2
Molecular Weight220.12 g/mol
Exact Mass220.16
IUPAC Name(1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=C(C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C13H21BO2/c1-8(2)14-15-11-7-9-6-10(12(9,3)4)13(11,5)16-14/h9-11H,1,6-7H2,2-5H3/t9-,10-,11?,13-/m0/s1
InChIKeyQYJAXFXJKNMWDQ-GWENJTCBSA-N
XLogP2.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.12
LogP ≤ 52.83
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

(3aS,4S,6S,7aR)-3a,5,5-Trimethyl-2-(prop-2-en-1-yl)hexahydro-2H-4,6-methano-1,3,2-benzodioxaborole
CID 71310588
(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134854886
(3AS,4S,6S,7aR)-2-(bromomethyl)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole
CID 11022051
(2S,6R)-4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842231
(3aR,4R,6R,7aS)-2-Ethenyl-3a,5,5-trimethylhexahydro-2H-4,6-methano-1,3,2-benzodioxaborole
CID 12842233
(3aS,4S,6S,7aR)-3a,5,5-Trimethyl-2-(2-methylpropyl)hexahydro-2H-4,6-methano-1,3,2-benzodioxaborole
CID 12842239
Bortezomib Impurity 27
CID 12842268
(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 13302940
(1S,2S,6R,8S)-2,9,9-trimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 13465320
(1S,2S,6R,8S)-4-(chloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 13916822
(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 13916826
(3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole
CID 20823713

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 134890709) is (1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is C=C(C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is QYJAXFXJKNMWDQ-GWENJTCBSA-N. The full InChI is InChI=1S/C13H21BO2/c1-8(2)14-15-11-7-9-6-10(12(9,3)4)13(11,5)16-14/h9-11H,1,6-7H2,2-5H3/t9-,10-,11?,13-/m0/s1.
What are the key properties of (1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 220.12 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S)-2,9,9-trimethyl-4-prop-1-en-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 134890709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).