(4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane

C33H62O6 — CID 22882757

IUPAC(4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane
SMILESCC(CC1O[C@H]([C@@H]2COC(CC(C)CC(C)(C)C)O2)[C@@H]([C@H]2COC(CC(C)CC(C)(C)C)O2)O1)CC(C)(C)C
InChIInChI=1S/C33H62O6/c1-21(16-31(4,5)6)13-26-34-19-24(36-26)29-30(39-28(38-29)15-23(3)18-33(10,11)12)25-20-35-27(37-25)14-22(2)17-32(7,8)9/h21-30H,13-20H2,1-12H3/t21?,22?,23?,24-,25+,26?,27?,28?,29-,30-/m1/s1
InChIKeyHZCNBOSBWHPINS-WKKBNBKRSA-N
MW554.85 g/mol
LogP7.97
Rot. Bonds11

About (4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane

(4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane (PubChem CID 22882757) has the molecular formula C33H62O6 and a molecular weight of 554.85 g/mol. Its IUPAC name is (4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane
PubChem CID22882757
Molecular FormulaC33H62O6
Molecular Weight554.85 g/mol
Exact Mass554.45
IUPAC Name(4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane
SMILESCC(CC1O[C@H]([C@@H]2COC(CC(C)CC(C)(C)C)O2)[C@@H]([C@H]2COC(CC(C)CC(C)(C)C)O2)O1)CC(C)(C)C
InChIInChI=1S/C33H62O6/c1-21(16-31(4,5)6)13-26-34-19-24(36-26)29-30(39-28(38-29)15-23(3)18-33(10,11)12)25-20-35-27(37-25)14-22(2)17-32(7,8)9/h21-30H,13-20H2,1-12H3/t21?,22?,23?,24-,25+,26?,27?,28?,29-,30-/m1/s1
InChIKeyHZCNBOSBWHPINS-WKKBNBKRSA-N
XLogP7.97
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.85
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane?
The IUPAC name of (4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane (CID 22882757) is (4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane?
The canonical SMILES for (4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane is CC(CC1O[C@H]([C@@H]2COC(CC(C)CC(C)(C)C)O2)[C@@H]([C@H]2COC(CC(C)CC(C)(C)C)O2)O1)CC(C)(C)C.
What is the InChIKey of (4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane?
The InChIKey is HZCNBOSBWHPINS-WKKBNBKRSA-N. The full InChI is InChI=1S/C33H62O6/c1-21(16-31(4,5)6)13-26-34-19-24(36-26)29-30(39-28(38-29)15-23(3)18-33(10,11)12)25-20-35-27(37-25)14-22(2)17-32(7,8)9/h21-30H,13-20H2,1-12H3/t21?,22?,23?,24-,25+,26?,27?,28?,29-,30-/m1/s1.
What are the key properties of (4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane?
(4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane has a molecular weight of 554.85 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(2,4,4-trimethylpentyl)-5-[(4R)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-4-[(4S)-2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]-1,3-dioxolane is sourced from PubChem (CID 22882757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).