2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C33H57BO3 — CID 71560701

IUPAC2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
InChIInChI=1S/C33H57BO3/c1-24(2)14-11-15-25(3)16-12-17-26(4)18-13-20-33(10)21-19-28-23-29(22-27(5)30(28)35-33)34-36-31(6,7)32(8,9)37-34/h22-26H,11-21H2,1-10H3/t25-,26-,33-/m1/s1
InChIKeyNEJWOTFPDISELK-AHYUKCMYSA-N
MW512.63 g/mol
LogP8.82
Rot. Bonds13

About 2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 71560701) has the molecular formula C33H57BO3 and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID71560701
Molecular FormulaC33H57BO3
Molecular Weight512.63 g/mol
Exact Mass512.44
IUPAC Name2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
InChIInChI=1S/C33H57BO3/c1-24(2)14-11-15-25(3)16-12-17-26(4)18-13-20-33(10)21-19-28-23-29(22-27(5)30(28)35-33)34-36-31(6,7)32(8,9)37-34/h22-26H,11-21H2,1-10H3/t25-,26-,33-/m1/s1
InChIKeyNEJWOTFPDISELK-AHYUKCMYSA-N
XLogP8.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 71560701) is 2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2.
What is the InChIKey of 2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NEJWOTFPDISELK-AHYUKCMYSA-N. The full InChI is InChI=1S/C33H57BO3/c1-24(2)14-11-15-25(3)16-12-17-26(4)18-13-20-33(10)21-19-28-23-29(22-27(5)30(28)35-33)34-36-31(6,7)32(8,9)37-34/h22-26H,11-21H2,1-10H3/t25-,26-,33-/m1/s1.
What are the key properties of 2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 512.63 g/mol, XLogP of 8.82, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 71560701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).