(1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid

C10H14O4 — CID 1224958

IUPAC(1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@]2(C(=O)O)CCC[C@@H]12
InChIInChI=1S/C10H14O4/c11-8(12)6-3-5-10(9(13)14)4-1-2-7(6)10/h6-7H,1-5H2,(H,11,12)(H,13,14)/t6-,7+,10+/m1/s1
InChIKeyBTSSXRPMQQFZSD-FWWHASMVSA-N
MW198.22 g/mol
LogP1.35
Rot. Bonds2

About (1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid

(1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid (PubChem CID 1224958) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid.

Molecular Properties

Compound Name(1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid
PubChem CID1224958
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@]2(C(=O)O)CCC[C@@H]12
InChIInChI=1S/C10H14O4/c11-8(12)6-3-5-10(9(13)14)4-1-2-7(6)10/h6-7H,1-5H2,(H,11,12)(H,13,14)/t6-,7+,10+/m1/s1
InChIKeyBTSSXRPMQQFZSD-FWWHASMVSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid with MolForge

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Related Compounds

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CID 150834881
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trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
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1-cyclopropyl-4-hydroxycyclohexane-1-carboxylic acid
CID 127019039
(1'R)-spiro[1,3-dioxolane-2,5'-bicyclo[4.2.0]octane]-1'-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid?
The IUPAC name of (1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid (CID 1224958) is (1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid.
What is the SMILES notation for (1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid?
The canonical SMILES for (1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid is O=C(O)[C@@H]1CC[C@@]2(C(=O)O)CCC[C@@H]12.
What is the InChIKey of (1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid?
The InChIKey is BTSSXRPMQQFZSD-FWWHASMVSA-N. The full InChI is InChI=1S/C10H14O4/c11-8(12)6-3-5-10(9(13)14)4-1-2-7(6)10/h6-7H,1-5H2,(H,11,12)(H,13,14)/t6-,7+,10+/m1/s1.
What are the key properties of (1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid?
(1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-pentalene-1,3a-dicarboxylic acid is sourced from PubChem (CID 1224958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).