(2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid

C15H24O5 — CID 125416483

IUPAC(2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid
SMILESCC(C)(O)[C@]1(O)[C@H](O)C[C@@]2(C)CC=C(C(=O)O)CC[C@@H]21
InChIInChI=1S/C15H24O5/c1-13(2,19)15(20)10-5-4-9(12(17)18)6-7-14(10,3)8-11(15)16/h6,10-11,16,19-20H,4-5,7-8H2,1-3H3,(H,17,18)/t10-,11+,14+,15+/m0/s1
InChIKeyQUIVGWOGXNIYFU-RBDSIQFVSA-N
MW284.35 g/mol
LogP1.07
Rot. Bonds2

About (2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid

(2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid (PubChem CID 125416483) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid
PubChem CID125416483
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid
SMILESCC(C)(O)[C@]1(O)[C@H](O)C[C@@]2(C)CC=C(C(=O)O)CC[C@@H]21
InChIInChI=1S/C15H24O5/c1-13(2,19)15(20)10-5-4-9(12(17)18)6-7-14(10,3)8-11(15)16/h6,10-11,16,19-20H,4-5,7-8H2,1-3H3,(H,17,18)/t10-,11+,14+,15+/m0/s1
InChIKeyQUIVGWOGXNIYFU-RBDSIQFVSA-N
XLogP1.07
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid with MolForge

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Related Compounds

(3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-3a,4,5,8-tetrahydro-1H-azulene-6-carboxylic acid
CID 38364106
[(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate
CID 170989789
4-hydroxycyclohexene-1-carboxylic acid
CID 45116548
(3aS,5E,9Z,12aR)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid
CID 22297663
(4R)-4-propan-2-ylcyclohexene-1-carboxylic acid
CID 130944939
(1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid
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CID 114460026
3-methylcyclopentene-1-carboxylic acid
CID 12779737
(4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid
CID 102285224
4-methylcycloheptene-1-carboxylic acid
CID 174263843
5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid
CID 163093700
(1R,3R,3aR,7aS)-3-hydroxy-1-methyl-3a-(2-methylpropanoyl)-1,2,3,6,7,7a-hexahydroindene-5-carboxylic acid
CID 163008837

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid?
The IUPAC name of (2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid (CID 125416483) is (2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid.
What is the SMILES notation for (2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid?
The canonical SMILES for (2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid is CC(C)(O)[C@]1(O)[C@H](O)C[C@@]2(C)CC=C(C(=O)O)CC[C@@H]21.
What is the InChIKey of (2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid?
The InChIKey is QUIVGWOGXNIYFU-RBDSIQFVSA-N. The full InChI is InChI=1S/C15H24O5/c1-13(2,19)15(20)10-5-4-9(12(17)18)6-7-14(10,3)8-11(15)16/h6,10-11,16,19-20H,4-5,7-8H2,1-3H3,(H,17,18)/t10-,11+,14+,15+/m0/s1.
What are the key properties of (2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid?
(2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid has a molecular weight of 284.35 g/mol, XLogP of 1.07, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,8aR)-2,3-dihydroxy-3-(2-hydroxypropan-2-yl)-8a-methyl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid is sourced from PubChem (CID 125416483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).