(1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid

C10H14O4 — CID 94037473

IUPAC(1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid
SMILESO=C(O)[C@@H]1CCC2CC[C@@H](C(=O)O)C21
InChIInChI=1S/C10H14O4/c11-9(12)6-3-1-5-2-4-7(8(5)6)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)/t5?,6-,7-,8?/m1/s1
InChIKeyMBBWTDIFIBFBDF-MIDKJMSJSA-N
MW198.22 g/mol
LogP1.21
Rot. Bonds2

About (1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid

(1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid (PubChem CID 94037473) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid
PubChem CID94037473
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid
SMILESO=C(O)[C@@H]1CCC2CC[C@@H](C(=O)O)C21
InChIInChI=1S/C10H14O4/c11-9(12)6-3-1-5-2-4-7(8(5)6)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)/t5?,6-,7-,8?/m1/s1
InChIKeyMBBWTDIFIBFBDF-MIDKJMSJSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid
CID 15748739
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
8-(hydroxycarbamoyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylic acid
CID 87219506
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid
CID 67173351
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
(1S,2R,3R)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 45084677
trans-(1R,2R)-2-(4-methylcyclohexyl)cyclopropane-1-carboxylic acid
CID 124510186
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
2,3-dihydroxycyclobutane-1-carboxylic acid
CID 174933453
cis-(1S,2R)-2-cyclobutylcyclopropane-1-carboxylic acid
CID 95788683

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid?
The IUPAC name of (1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid (CID 94037473) is (1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid.
What is the SMILES notation for (1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid?
The canonical SMILES for (1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid is O=C(O)[C@@H]1CCC2CC[C@@H](C(=O)O)C21.
What is the InChIKey of (1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid?
The InChIKey is MBBWTDIFIBFBDF-MIDKJMSJSA-N. The full InChI is InChI=1S/C10H14O4/c11-9(12)6-3-1-5-2-4-7(8(5)6)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)/t5?,6-,7-,8?/m1/s1.
What are the key properties of (1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid?
(1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid is sourced from PubChem (CID 94037473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).