(1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C20H34B2O4 — CID 166142714

IUPAC(1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC[C@H]1C(C)(C)CC[C@H]2OB(B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)O[C@]21C
InChIInChI=1S/C20H34B2O4/c1-12-17(2,3)9-8-15-19(12,6)25-21(23-15)22-24-16-11-13-10-14(18(13,4)5)20(16,7)26-22/h12-16H,8-11H2,1-7H3/t12-,13-,14-,15+,16+,19-,20-/m0/s1
InChIKeyMZBWQCKWQFOJTL-UNTLWZBDSA-N
MW360.11 g/mol
LogP3.91
Rot. Bonds1

About (1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 166142714) has the molecular formula C20H34B2O4 and a molecular weight of 360.11 g/mol. Its IUPAC name is (1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-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-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID166142714
Molecular FormulaC20H34B2O4
Molecular Weight360.11 g/mol
Exact Mass360.26
IUPAC Name(1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC[C@H]1C(C)(C)CC[C@H]2OB(B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)O[C@]21C
InChIInChI=1S/C20H34B2O4/c1-12-17(2,3)9-8-15-19(12,6)25-21(23-15)22-24-16-11-13-10-14(18(13,4)5)20(16,7)26-22/h12-16H,8-11H2,1-7H3/t12-,13-,14-,15+,16+,19-,20-/m0/s1
InChIKeyMZBWQCKWQFOJTL-UNTLWZBDSA-N
XLogP3.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.11
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane with MolForge

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Related Compounds

(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
2,9,9-trimethyl-8-propyl-4-(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 123578522
4-tert-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 123353253
(2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 102243641
(2S,6R)-4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842231
4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842229
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 155904369
N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine
CID 175900624
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
methoxy(dimethyl)borane;2,4,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 91563454
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-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-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 166142714) is (1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-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,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-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-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is C[C@H]1C(C)(C)CC[C@H]2OB(B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)O[C@]21C.
What is the InChIKey of (1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is MZBWQCKWQFOJTL-UNTLWZBDSA-N. The full InChI is InChI=1S/C20H34B2O4/c1-12-17(2,3)9-8-15-19(12,6)25-21(23-15)22-24-16-11-13-10-14(18(13,4)5)20(16,7)26-22/h12-16H,8-11H2,1-7H3/t12-,13-,14-,15+,16+,19-,20-/m0/s1.
What are the key properties of (1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 360.11 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8S)-4-[(3aS,4S,7aR)-3a,4,5,5-tetramethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 166142714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).