(4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione

C20H26O3 — CID 15225873

IUPAC(4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione
SMILESC=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@]2(O)C(=O)C1
InChIInChI=1S/C20H26O3/c1-6-18(4)11-13-7-8-14-17(2,3)15(21)9-10-19(14,5)20(13,23)16(22)12-18/h6,9-11,14,23H,1,7-8,12H2,2-5H3/t14-,18+,19-,20-/m0/s1
InChIKeyLWJWPDQQPUFVJW-WBCYEJBOSA-N
MW314.43 g/mol
LogP3.39
Rot. Bonds1

About (4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione

(4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione (PubChem CID 15225873) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione.

Molecular Properties

Compound Name(4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione
PubChem CID15225873
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione
SMILESC=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@]2(O)C(=O)C1
InChIInChI=1S/C20H26O3/c1-6-18(4)11-13-7-8-14-17(2,3)15(21)9-10-19(14,5)20(13,23)16(22)12-18/h6,9-11,14,23H,1,7-8,12H2,2-5H3/t14-,18+,19-,20-/m0/s1
InChIKeyLWJWPDQQPUFVJW-WBCYEJBOSA-N
XLogP3.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione?
The IUPAC name of (4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione (CID 15225873) is (4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione.
What is the SMILES notation for (4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione?
The canonical SMILES for (4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione is C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@]2(O)C(=O)C1.
What is the InChIKey of (4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione?
The InChIKey is LWJWPDQQPUFVJW-WBCYEJBOSA-N. The full InChI is InChI=1S/C20H26O3/c1-6-18(4)11-13-7-8-14-17(2,3)15(21)9-10-19(14,5)20(13,23)16(22)12-18/h6,9-11,14,23H,1,7-8,12H2,2-5H3/t14-,18+,19-,20-/m0/s1.
What are the key properties of (4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione?
(4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione has a molecular weight of 314.43 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,7R,10aR)-7-ethenyl-4b-hydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydrophenanthrene-2,5-dione is sourced from PubChem (CID 15225873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).