(2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid

C24H42O6 — CID 150013736

IUPAC(2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid
SMILESCC(C)C1CCC(C)([C@](O)(C(=O)O)[C@@](O)(C(=O)O)C2(C)CCC(C(C)C)CC2)CC1
InChIInChI=1S/C24H42O6/c1-15(2)17-7-11-21(5,12-8-17)23(29,19(25)26)24(30,20(27)28)22(6)13-9-18(10-14-22)16(3)4/h15-18,29-30H,7-14H2,1-6H3,(H,25,26)(H,27,28)/t17?,18?,21?,22?,23-,24-/m1/s1
InChIKeyDDUZWXTUGJHHEO-NNKWOFFFSA-N
MW426.59 g/mol
LogP4.32
Rot. Bonds7

About (2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid

(2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid (PubChem CID 150013736) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid
PubChem CID150013736
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name(2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid
SMILESCC(C)C1CCC(C)([C@](O)(C(=O)O)[C@@](O)(C(=O)O)C2(C)CCC(C(C)C)CC2)CC1
InChIInChI=1S/C24H42O6/c1-15(2)17-7-11-21(5,12-8-17)23(29,19(25)26)24(30,20(27)28)22(6)13-9-18(10-14-22)16(3)4/h15-18,29-30H,7-14H2,1-6H3,(H,25,26)(H,27,28)/t17?,18?,21?,22?,23-,24-/m1/s1
InChIKeyDDUZWXTUGJHHEO-NNKWOFFFSA-N
XLogP4.32
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid?
The IUPAC name of (2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid (CID 150013736) is (2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid is CC(C)C1CCC(C)([C@](O)(C(=O)O)[C@@](O)(C(=O)O)C2(C)CCC(C(C)C)CC2)CC1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid?
The InChIKey is DDUZWXTUGJHHEO-NNKWOFFFSA-N. The full InChI is InChI=1S/C24H42O6/c1-15(2)17-7-11-21(5,12-8-17)23(29,19(25)26)24(30,20(27)28)22(6)13-9-18(10-14-22)16(3)4/h15-18,29-30H,7-14H2,1-6H3,(H,25,26)(H,27,28)/t17?,18?,21?,22?,23-,24-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid?
(2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid has a molecular weight of 426.59 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid is sourced from PubChem (CID 150013736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).