(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione

C24H32O5 — CID 146037520

IUPAC(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione
SMILESCC(C)C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O.O=C1C=CC(=O)O1
InChIInChI=1S/C20H30O2.C4H2O3/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;5-3-1-2-4(6)7-3/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22);1-2H/t16-,17+,19+,20+;/m0./s1
InChIKeyHFOAAXHETICCHL-XTICBAGASA-N
MW400.52 g/mol
LogP4.83
Rot. Bonds2

About (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione

(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione (PubChem CID 146037520) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione.

Molecular Properties

Compound Name(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione
PubChem CID146037520
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione
SMILESCC(C)C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O.O=C1C=CC(=O)O1
InChIInChI=1S/C20H30O2.C4H2O3/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;5-3-1-2-4(6)7-3/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22);1-2H/t16-,17+,19+,20+;/m0./s1
InChIKeyHFOAAXHETICCHL-XTICBAGASA-N
XLogP4.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione?
The IUPAC name of (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione (CID 146037520) is (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione.
What is the SMILES notation for (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione?
The canonical SMILES for (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione is CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O.O=C1C=CC(=O)O1.
What is the InChIKey of (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione?
The InChIKey is HFOAAXHETICCHL-XTICBAGASA-N. The full InChI is InChI=1S/C20H30O2.C4H2O3/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;5-3-1-2-4(6)7-3/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22);1-2H/t16-,17+,19+,20+;/m0./s1.
What are the key properties of (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione?
(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione has a molecular weight of 400.52 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid;furan-2,5-dione is sourced from PubChem (CID 146037520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).