(1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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

C20H32B2O4 — CID 11199126

IUPAC(1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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
SMILESCC1(C)[C@H]2C[C@@H]1[C@@H]1OB(B3O[C@H]4[C@@H]5C[C@H](C[C@@]4(C)O3)C5(C)C)O[C@]1(C)C2
InChIInChI=1S/C20H32B2O4/c1-17(2)11-7-13(17)15-19(5,9-11)25-21(23-15)22-24-16-14-8-12(18(14,3)4)10-20(16,6)26-22/h11-16H,7-10H2,1-6H3/t11-,12+,13+,14-,15-,16-,19+,20+/m0/s1
InChIKeyGODJVPVOVQWWBQ-MMJHFMQUSA-N
MW358.10 g/mol
LogP3.52
Rot. Bonds1

About (1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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

(1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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 (PubChem CID 11199126) has the molecular formula C20H32B2O4 and a molecular weight of 358.10 g/mol. Its IUPAC name is (1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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.

Molecular Properties

Compound Name(1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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
PubChem CID11199126
Molecular FormulaC20H32B2O4
Molecular Weight358.10 g/mol
Exact Mass358.25
IUPAC Name(1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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
SMILESCC1(C)[C@H]2C[C@@H]1[C@@H]1OB(B3O[C@H]4[C@@H]5C[C@H](C[C@@]4(C)O3)C5(C)C)O[C@]1(C)C2
InChIInChI=1S/C20H32B2O4/c1-17(2)11-7-13(17)15-19(5,9-11)25-21(23-15)22-24-16-14-8-12(18(14,3)4)10-20(16,6)26-22/h11-16H,7-10H2,1-6H3/t11-,12+,13+,14-,15-,16-,19+,20+/m0/s1
InChIKeyGODJVPVOVQWWBQ-MMJHFMQUSA-N
XLogP3.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.10
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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?
The IUPAC name of (1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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 11199126) is (1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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.
What is the SMILES notation for (1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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?
The canonical SMILES for (1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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 is CC1(C)[C@H]2C[C@@H]1[C@@H]1OB(B3O[C@H]4[C@@H]5C[C@H](C[C@@]4(C)O3)C5(C)C)O[C@]1(C)C2.
What is the InChIKey of (1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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?
The InChIKey is GODJVPVOVQWWBQ-MMJHFMQUSA-N. The full InChI is InChI=1S/C20H32B2O4/c1-17(2)11-7-13(17)15-19(5,9-11)25-21(23-15)22-24-16-14-8-12(18(14,3)4)10-20(16,6)26-22/h11-16H,7-10H2,1-6H3/t11-,12+,13+,14-,15-,16-,19+,20+/m0/s1.
What are the key properties of (1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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?
(1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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 has a molecular weight of 358.10 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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 is sourced from PubChem (CID 11199126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).