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

C17H29BO2 — CID 135048141

IUPAC(1S,2S,6R,8S)-4-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=CC(CCCC)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C17H29BO2/c1-6-8-9-13(7-2)18-19-15-11-12-10-14(16(12,3)4)17(15,5)20-18/h7,12-15H,2,6,8-11H2,1,3-5H3/t12-,13?,14-,15+,17-/m0/s1
InChIKeyWBAMOCRCNQADNN-LFLYSQGHSA-N
MW276.23 g/mol
LogP4.46
Rot. Bonds5

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

(1S,2S,6R,8S)-4-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 135048141) has the molecular formula C17H29BO2 and a molecular weight of 276.23 g/mol. Its IUPAC name is (1S,2S,6R,8S)-4-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,8S)-4-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID135048141
Molecular FormulaC17H29BO2
Molecular Weight276.23 g/mol
Exact Mass276.23
IUPAC Name(1S,2S,6R,8S)-4-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=CC(CCCC)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C17H29BO2/c1-6-8-9-13(7-2)18-19-15-11-12-10-14(16(12,3)4)17(15,5)20-18/h7,12-15H,2,6,8-11H2,1,3-5H3/t12-,13?,14-,15+,17-/m0/s1
InChIKeyWBAMOCRCNQADNN-LFLYSQGHSA-N
XLogP4.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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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
(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
(3AS,4S,6S,7aR)-2-ethyl-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole
CID 134889699
(1S,2S,8S)-2,9,9-trimethyl-4-prop-2-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 141645936
2,9,9-Trimethyl-4-[4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 141995987
2,9,9-trimethyl-4-[(2R)-1,1,1-trifluorooct-7-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 143689935
Pinane-2,3-diol, 2,3-O-ethaneboronate-
CID 558258

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-4-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,6R,8S)-4-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 135048141) is (1S,2S,6R,8S)-4-[(3S)-hept-1-en-3-yl]-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-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,8S)-4-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is C=CC(CCCC)B1O[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-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is WBAMOCRCNQADNN-LFLYSQGHSA-N. The full InChI is InChI=1S/C17H29BO2/c1-6-8-9-13(7-2)18-19-15-11-12-10-14(16(12,3)4)17(15,5)20-18/h7,12-15H,2,6,8-11H2,1,3-5H3/t12-,13?,14-,15+,17-/m0/s1.
What are the key properties of (1S,2S,6R,8S)-4-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R,8S)-4-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 276.23 g/mol, XLogP of 4.46, 5 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-[(3S)-hept-1-en-3-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 135048141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).