(4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione

C20H28O3 — CID 23731228

IUPAC(4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione
SMILESC=C[C@]1(C)C[C@@]2(O)CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)C2=CC1=O
InChIInChI=1S/C20H28O3/c1-6-18(4)12-20(23)10-7-13-17(2,3)15(21)8-9-19(13,5)14(20)11-16(18)22/h6,11,13,23H,1,7-10,12H2,2-5H3/t13-,18-,19-,20+/m1/s1
InChIKeyVCOJIWBJRQDAQQ-AQWZQNETSA-N
MW316.44 g/mol
LogP3.61
Rot. Bonds1

About (4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione

(4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione (PubChem CID 23731228) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione.

Molecular Properties

Compound Name(4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione
PubChem CID23731228
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione
SMILESC=C[C@]1(C)C[C@@]2(O)CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)C2=CC1=O
InChIInChI=1S/C20H28O3/c1-6-18(4)12-20(23)10-7-13-17(2,3)15(21)8-9-19(13,5)14(20)11-16(18)22/h6,11,13,23H,1,7-10,12H2,2-5H3/t13-,18-,19-,20+/m1/s1
InChIKeyVCOJIWBJRQDAQQ-AQWZQNETSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione?
The IUPAC name of (4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione (CID 23731228) is (4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione.
What is the SMILES notation for (4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione?
The canonical SMILES for (4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione is C=C[C@]1(C)C[C@@]2(O)CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)C2=CC1=O.
What is the InChIKey of (4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione?
The InChIKey is VCOJIWBJRQDAQQ-AQWZQNETSA-N. The full InChI is InChI=1S/C20H28O3/c1-6-18(4)12-20(23)10-7-13-17(2,3)15(21)8-9-19(13,5)14(20)11-16(18)22/h6,11,13,23H,1,7-10,12H2,2-5H3/t13-,18-,19-,20+/m1/s1.
What are the key properties of (4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione?
(4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione has a molecular weight of 316.44 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8aS,10aS)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-3,4,8,9,10,10a-hexahydrophenanthrene-2,6-dione is sourced from PubChem (CID 23731228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).