(12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane

C20H24B2O4 — CID 144990835

IUPAC(12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane
SMILESC[C@]12OB(B3OC4CC5C6CC7C56C4[C@@]7(C)O3)OC3CC4C5CC1C45C32
InChIInChI=1S/C20H24B2O4/c1-17-13-5-9-7-3-11(15(17)19(7,9)13)23-21(25-17)22-24-12-4-8-10-6-14-18(2,26-22)16(12)20(8,10)14/h7-16H,3-6H2,1-2H3/t7?,8?,9?,10?,11?,12?,13?,14?,15?,16?,17-,18-,19?,20?/m0/s1
InChIKeyBDSLAKPDRIUHEO-HIGGKNAPSA-N
MW350.03 g/mol
LogP1.96
Rot. Bonds1

About (12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane

(12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane (PubChem CID 144990835) has the molecular formula C20H24B2O4 and a molecular weight of 350.03 g/mol. Its IUPAC name is (12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane.

Molecular Properties

Compound Name(12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane
PubChem CID144990835
Molecular FormulaC20H24B2O4
Molecular Weight350.03 g/mol
Exact Mass350.19
IUPAC Name(12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane
SMILESC[C@]12OB(B3OC4CC5C6CC7C56C4[C@@]7(C)O3)OC3CC4C5CC1C45C32
InChIInChI=1S/C20H24B2O4/c1-17-13-5-9-7-3-11(15(17)19(7,9)13)23-21(25-17)22-24-12-4-8-10-6-14-18(2,26-22)16(12)20(8,10)14/h7-16H,3-6H2,1-2H3/t7?,8?,9?,10?,11?,12?,13?,14?,15?,16?,17-,18-,19?,20?/m0/s1
InChIKeyBDSLAKPDRIUHEO-HIGGKNAPSA-N
XLogP1.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.03
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane?
The IUPAC name of (12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane (CID 144990835) is (12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane.
What is the SMILES notation for (12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane?
The canonical SMILES for (12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane is C[C@]12OB(B3OC4CC5C6CC7C56C4[C@@]7(C)O3)OC3CC4C5CC1C45C32.
What is the InChIKey of (12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane?
The InChIKey is BDSLAKPDRIUHEO-HIGGKNAPSA-N. The full InChI is InChI=1S/C20H24B2O4/c1-17-13-5-9-7-3-11(15(17)19(7,9)13)23-21(25-17)22-24-12-4-8-10-6-14-18(2,26-22)16(12)20(8,10)14/h7-16H,3-6H2,1-2H3/t7?,8?,9?,10?,11?,12?,13?,14?,15?,16?,17-,18-,19?,20?/m0/s1.
What are the key properties of (12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane?
(12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane has a molecular weight of 350.03 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-methyl-10-[(12S)-12-methyl-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecan-10-yl]-9,11-dioxa-10-borapentacyclo[6.4.0.02,5.02,6.03,12]dodecane is sourced from PubChem (CID 144990835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).