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

C14H21BO2 — CID 134903570

IUPAC(1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=CC(=C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C14H21BO2/c1-6-9(2)15-16-12-8-10-7-11(13(10,3)4)14(12,5)17-15/h6,10-12H,1-2,7-8H2,3-5H3/t10-,11-,12?,14-/m0/s1
InChIKeyFKWLAZYOURLXEG-XYXXDAQMSA-N
MW232.13 g/mol
LogP3.00
Rot. Bonds2

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

(1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 134903570) has the molecular formula C14H21BO2 and a molecular weight of 232.13 g/mol. Its IUPAC name is (1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID134903570
Molecular FormulaC14H21BO2
Molecular Weight232.13 g/mol
Exact Mass232.16
IUPAC Name(1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=CC(=C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C14H21BO2/c1-6-9(2)15-16-12-8-10-7-11(13(10,3)4)14(12,5)17-15/h6,10-12H,1-2,7-8H2,3-5H3/t10-,11-,12?,14-/m0/s1
InChIKeyFKWLAZYOURLXEG-XYXXDAQMSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.13
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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
(3AS,4S,6S,7aR)-2-ethyl-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole
CID 134889699

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 134903570) is (1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is C=CC(=C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is FKWLAZYOURLXEG-XYXXDAQMSA-N. The full InChI is InChI=1S/C14H21BO2/c1-6-9(2)15-16-12-8-10-7-11(13(10,3)4)14(12,5)17-15/h6,10-12H,1-2,7-8H2,3-5H3/t10-,11-,12?,14-/m0/s1.
What are the key properties of (1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 232.13 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S)-4-buta-1,3-dien-2-yl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 134903570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).