(4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione

C20H28O3 — CID 46833405

IUPAC(4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione
SMILESC=C[C@]1(C)CC2(O)CC[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@H]2CC1=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/h6,8-9,13-14,23H,1,7,10-12H2,2-5H3/t13-,14+,18+,19-,20?/m0/s1
InChIKeyMFCIBZRSHPNCSK-DTQYSHRGSA-N
MW316.44 g/mol
LogP3.47
Rot. Bonds1

About (4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione

(4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione (PubChem CID 46833405) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione.

Molecular Properties

Compound Name(4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione
PubChem CID46833405
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione
SMILESC=C[C@]1(C)CC2(O)CC[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@H]2CC1=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/h6,8-9,13-14,23H,1,7,10-12H2,2-5H3/t13-,14+,18+,19-,20?/m0/s1
InChIKeyMFCIBZRSHPNCSK-DTQYSHRGSA-N
XLogP3.47
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 ≤ 53.47
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,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione?
The IUPAC name of (4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione (CID 46833405) is (4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione.
What is the SMILES notation for (4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione?
The canonical SMILES for (4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione is C=C[C@]1(C)CC2(O)CC[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@H]2CC1=O.
What is the InChIKey of (4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione?
The InChIKey is MFCIBZRSHPNCSK-DTQYSHRGSA-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/h6,8-9,13-14,23H,1,7,10-12H2,2-5H3/t13-,14+,18+,19-,20?/m0/s1.
What are the key properties of (4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione?
(4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione has a molecular weight of 316.44 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,7S,10aR)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-4b,5,8,9,10,10a-hexahydrophenanthrene-2,6-dione is sourced from PubChem (CID 46833405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).