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

C16H29BO2 — CID 11357526

IUPAC(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCCCCCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C16H29BO2/c1-5-6-7-8-9-17-18-14-11-12-10-13(15(12,2)3)16(14,4)19-17/h12-14H,5-11H2,1-4H3/t12-,13-,14+,16-/m0/s1
InChIKeyZJCSBCNNPIUCRZ-AYDFFVQHSA-N
MW264.22 g/mol
LogP4.30
Rot. Bonds5

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

(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 11357526) has the molecular formula C16H29BO2 and a molecular weight of 264.22 g/mol. Its IUPAC name is (1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID11357526
Molecular FormulaC16H29BO2
Molecular Weight264.22 g/mol
Exact Mass264.23
IUPAC Name(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCCCCCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C16H29BO2/c1-5-6-7-8-9-17-18-14-11-12-10-13(15(12,2)3)16(14,4)19-17/h12-14H,5-11H2,1-4H3/t12-,13-,14+,16-/m0/s1
InChIKeyZJCSBCNNPIUCRZ-AYDFFVQHSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,8S)-4-hexyl-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

(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145107297
4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 143786473
(1S,2S,8S)-4-(3-chloropropyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134978967
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
4,4-dimethyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-3-one
CID 149483739
(2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145157440
(1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 90046254
4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 158243683
(2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide
CID 160942730
carbon dioxide;(3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine
CID 159707909
(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
(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793309

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 11357526) is (1S,2S,6R,8S)-4-hexyl-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-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CCCCCCB1O[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-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is ZJCSBCNNPIUCRZ-AYDFFVQHSA-N. The full InChI is InChI=1S/C16H29BO2/c1-5-6-7-8-9-17-18-14-11-12-10-13(15(12,2)3)16(14,4)19-17/h12-14H,5-11H2,1-4H3/t12-,13-,14+,16-/m0/s1.
What are the key properties of (1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 264.22 g/mol, XLogP of 4.30, 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-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 11357526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).