(1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid

C19H16O5 — CID 90662248

IUPAC(1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid
SMILESCO[C@]12c3ccccc3-c3ccccc3C1[C@@H](C(=O)O)[C@H]2C(=O)O
InChIInChI=1S/C19H16O5/c1-24-19-13-9-5-4-7-11(13)10-6-2-3-8-12(10)15(19)14(17(20)21)16(19)18(22)23/h2-9,14-16H,1H3,(H,20,21)(H,22,23)/t14-,15?,16+,19-/m1/s1
InChIKeyASGRTYKWASRDOG-QBKPQXPVSA-N
MW324.33 g/mol
LogP2.71
Rot. Bonds3

About (1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid

(1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid (PubChem CID 90662248) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is (1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid
PubChem CID90662248
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name(1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid
SMILESCO[C@]12c3ccccc3-c3ccccc3C1[C@@H](C(=O)O)[C@H]2C(=O)O
InChIInChI=1S/C19H16O5/c1-24-19-13-9-5-4-7-11(13)10-6-2-3-8-12(10)15(19)14(17(20)21)16(19)18(22)23/h2-9,14-16H,1H3,(H,20,21)(H,22,23)/t14-,15?,16+,19-/m1/s1
InChIKeyASGRTYKWASRDOG-QBKPQXPVSA-N
XLogP2.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid?
The IUPAC name of (1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid (CID 90662248) is (1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid is CO[C@]12c3ccccc3-c3ccccc3C1[C@@H](C(=O)O)[C@H]2C(=O)O.
What is the InChIKey of (1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid?
The InChIKey is ASGRTYKWASRDOG-QBKPQXPVSA-N. The full InChI is InChI=1S/C19H16O5/c1-24-19-13-9-5-4-7-11(13)10-6-2-3-8-12(10)15(19)14(17(20)21)16(19)18(22)23/h2-9,14-16H,1H3,(H,20,21)(H,22,23)/t14-,15?,16+,19-/m1/s1.
What are the key properties of (1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid?
(1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid has a molecular weight of 324.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10bR)-10b-methoxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-1,2-dicarboxylic acid is sourced from PubChem (CID 90662248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).