(4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione

C25H30O5 — CID 68719488

IUPAC(4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
SMILESCC(=O)C1(C)OCC(=O)[C@]2(CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)O1
InChIInChI=1S/C25H30O5/c1-15(26)24(4)29-14-21(28)25(30-24)12-9-20-18-6-5-16-13-17(27)7-10-22(16,2)19(18)8-11-23(20,25)3/h7-8,10,13,18,20H,5-6,9,11-12,14H2,1-4H3/t18?,20?,22-,23-,24?,25-/m0/s1
InChIKeyWUMBVNGTPIWZOU-APHQHEDZSA-N
MW410.51 g/mol
LogP3.87
Rot. Bonds1

About (4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione

(4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione (PubChem CID 68719488) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione.

Molecular Properties

Compound Name(4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
PubChem CID68719488
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
SMILESCC(=O)C1(C)OCC(=O)[C@]2(CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)O1
InChIInChI=1S/C25H30O5/c1-15(26)24(4)29-14-21(28)25(30-24)12-9-20-18-6-5-16-13-17(27)7-10-22(16,2)19(18)8-11-23(20,25)3/h7-8,10,13,18,20H,5-6,9,11-12,14H2,1-4H3/t18?,20?,22-,23-,24?,25-/m0/s1
InChIKeyWUMBVNGTPIWZOU-APHQHEDZSA-N
XLogP3.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione?
The IUPAC name of (4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione (CID 68719488) is (4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione.
What is the SMILES notation for (4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione?
The canonical SMILES for (4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione is CC(=O)C1(C)OCC(=O)[C@]2(CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)O1.
What is the InChIKey of (4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione?
The InChIKey is WUMBVNGTPIWZOU-APHQHEDZSA-N. The full InChI is InChI=1S/C25H30O5/c1-15(26)24(4)29-14-21(28)25(30-24)12-9-20-18-6-5-16-13-17(27)7-10-22(16,2)19(18)8-11-23(20,25)3/h7-8,10,13,18,20H,5-6,9,11-12,14H2,1-4H3/t18?,20?,22-,23-,24?,25-/m0/s1.
What are the key properties of (4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione?
(4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione has a molecular weight of 410.51 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10'S,13'S)-2-acetyl-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione is sourced from PubChem (CID 68719488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).