(9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid

C16H22O4 — CID 5337783

IUPAC(9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid
SMILESO=C(O)[C@@H]1C2CCCCC2=C2CCCCC2[C@@H]1C(=O)O
InChIInChI=1S/C16H22O4/c17-15(18)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(19)20/h11-14H,1-8H2,(H,17,18)(H,19,20)/t11?,12?,13-,14+
InChIKeyAXNMRIPCEFWJAQ-LLZFXZEUSA-N
MW278.35 g/mol
LogP3.08
Rot. Bonds2

About (9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid

(9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid (PubChem CID 5337783) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid.

Molecular Properties

Compound Name(9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid
PubChem CID5337783
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid
SMILESO=C(O)[C@@H]1C2CCCCC2=C2CCCCC2[C@@H]1C(=O)O
InChIInChI=1S/C16H22O4/c17-15(18)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(19)20/h11-14H,1-8H2,(H,17,18)(H,19,20)/t11?,12?,13-,14+
InChIKeyAXNMRIPCEFWJAQ-LLZFXZEUSA-N
XLogP3.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid?
The IUPAC name of (9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid (CID 5337783) is (9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid.
What is the SMILES notation for (9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid?
The canonical SMILES for (9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid is O=C(O)[C@@H]1C2CCCCC2=C2CCCCC2[C@@H]1C(=O)O.
What is the InChIKey of (9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid?
The InChIKey is AXNMRIPCEFWJAQ-LLZFXZEUSA-N. The full InChI is InChI=1S/C16H22O4/c17-15(18)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(19)20/h11-14H,1-8H2,(H,17,18)(H,19,20)/t11?,12?,13-,14+.
What are the key properties of (9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid?
(9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid is sourced from PubChem (CID 5337783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).