(2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane

C40H78O2 — CID 100923630

IUPAC(2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@]1(C)O[C@@H]1CC[C@@H]1O[C@@]1(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C40H78O2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-29-39(9)37(41-39)27-28-38-40(10,42-38)30-16-26-36(8)24-14-22-34(6)20-12-18-32(3)4/h31-38H,11-30H2,1-10H3/t33-,34-,35-,36-,37-,38+,39-,40+/m1/s1
InChIKeyDMYYYVUFMVHYNX-UBNURDABSA-N
MW591.06 g/mol
LogP12.96
Rot. Bonds27

About (2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane

(2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane (PubChem CID 100923630) has the molecular formula C40H78O2 and a molecular weight of 591.06 g/mol. Its IUPAC name is (2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane.

Molecular Properties

Compound Name(2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane
PubChem CID100923630
Molecular FormulaC40H78O2
Molecular Weight591.06 g/mol
Exact Mass590.60
IUPAC Name(2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@]1(C)O[C@@H]1CC[C@@H]1O[C@@]1(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C40H78O2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-29-39(9)37(41-39)27-28-38-40(10,42-38)30-16-26-36(8)24-14-22-34(6)20-12-18-32(3)4/h31-38H,11-30H2,1-10H3/t33-,34-,35-,36-,37-,38+,39-,40+/m1/s1
InChIKeyDMYYYVUFMVHYNX-UBNURDABSA-N
XLogP12.96
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane?
The IUPAC name of (2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane (CID 100923630) is (2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane.
What is the SMILES notation for (2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane?
The canonical SMILES for (2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@]1(C)O[C@@H]1CC[C@@H]1O[C@@]1(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of (2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane?
The InChIKey is DMYYYVUFMVHYNX-UBNURDABSA-N. The full InChI is InChI=1S/C40H78O2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-29-39(9)37(41-39)27-28-38-40(10,42-38)30-16-26-36(8)24-14-22-34(6)20-12-18-32(3)4/h31-38H,11-30H2,1-10H3/t33-,34-,35-,36-,37-,38+,39-,40+/m1/s1.
What are the key properties of (2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane?
(2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane has a molecular weight of 591.06 g/mol, XLogP of 12.96, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]ethyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane is sourced from PubChem (CID 100923630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).