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

C27H36O5 — CID 18606796

IUPAC(4R,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
SMILESCCOCCC1OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)O1
InChIInChI=1S/C27H36O5/c1-5-30-13-9-24-31-16-23(29)27(32-24)12-8-21-19-14-17(2)22-15-18(28)6-10-25(22,3)20(19)7-11-26(21,27)4/h6-7,10,15,17,19,21,24H,5,8-9,11-14,16H2,1-4H3/t17-,19+,21-,24?,25+,26-,27-/m0/s1
InChIKeyVVXYKMSEEYWKBD-ATCBAOFWSA-N
MW440.58 g/mol
LogP4.57
Rot. Bonds4

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

(4R,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione (PubChem CID 18606796) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (4R,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',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,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
PubChem CID18606796
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(4R,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
SMILESCCOCCC1OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)O1
InChIInChI=1S/C27H36O5/c1-5-30-13-9-24-31-16-23(29)27(32-24)12-8-21-19-14-17(2)22-15-18(28)6-10-25(22,3)20(19)7-11-26(21,27)4/h6-7,10,15,17,19,21,24H,5,8-9,11-14,16H2,1-4H3/t17-,19+,21-,24?,25+,26-,27-/m0/s1
InChIKeyVVXYKMSEEYWKBD-ATCBAOFWSA-N
XLogP4.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',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,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',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,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione (CID 18606796) is (4R,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',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,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',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,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione is CCOCCC1OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)O1.
What is the InChIKey of (4R,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',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 VVXYKMSEEYWKBD-ATCBAOFWSA-N. The full InChI is InChI=1S/C27H36O5/c1-5-30-13-9-24-31-16-23(29)27(32-24)12-8-21-19-14-17(2)22-15-18(28)6-10-25(22,3)20(19)7-11-26(21,27)4/h6-7,10,15,17,19,21,24H,5,8-9,11-14,16H2,1-4H3/t17-,19+,21-,24?,25+,26-,27-/m0/s1.
What are the key properties of (4R,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione?
(4R,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',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 440.58 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6'S,8'S,10'R,13'S,14'S)-2-(2-ethoxyethyl)-6',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 18606796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).