(2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione

C19H22O3 — CID 155525805

IUPAC(2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione
SMILESC=C[C@]1(C)CC2=C(O)C(=O)C3=C(CCCC3(C)C)C2=CC1=O
InChIInChI=1S/C19H22O3/c1-5-19(4)10-13-12(9-14(19)20)11-7-6-8-18(2,3)15(11)17(22)16(13)21/h5,9,21H,1,6-8,10H2,2-4H3/t19-/m1/s1
InChIKeyKQPLUKSSTZDQCK-LJQANCHMSA-N
MW298.38 g/mol
LogP3.98
Rot. Bonds1

About (2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione

(2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione (PubChem CID 155525805) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione.

Molecular Properties

Compound Name(2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione
PubChem CID155525805
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione
SMILESC=C[C@]1(C)CC2=C(O)C(=O)C3=C(CCCC3(C)C)C2=CC1=O
InChIInChI=1S/C19H22O3/c1-5-19(4)10-13-12(9-14(19)20)11-7-6-8-18(2,3)15(11)17(22)16(13)21/h5,9,21H,1,6-8,10H2,2-4H3/t19-/m1/s1
InChIKeyKQPLUKSSTZDQCK-LJQANCHMSA-N
XLogP3.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.98
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 (2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione?
The IUPAC name of (2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione (CID 155525805) is (2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione.
What is the SMILES notation for (2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione?
The canonical SMILES for (2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione is C=C[C@]1(C)CC2=C(O)C(=O)C3=C(CCCC3(C)C)C2=CC1=O.
What is the InChIKey of (2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione?
The InChIKey is KQPLUKSSTZDQCK-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22O3/c1-5-19(4)10-13-12(9-14(19)20)11-7-6-8-18(2,3)15(11)17(22)16(13)21/h5,9,21H,1,6-8,10H2,2-4H3/t19-/m1/s1.
What are the key properties of (2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione?
(2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione has a molecular weight of 298.38 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethenyl-10-hydroxy-2,8,8-trimethyl-1,5,6,7-tetrahydrophenanthrene-3,9-dione is sourced from PubChem (CID 155525805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).