(1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione

C20H26O4 — CID 131752048

IUPAC(1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione
SMILESC=C[C@@]1(C)C(=O)C=C2C(=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1O
InChIInChI=1S/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16+,17-,19+,20+/m1/s1
InChIKeyWNHOOXVMGONUHL-XUMBOQAASA-N
MW330.42 g/mol
LogP2.36
Rot. Bonds1

About (1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione

(1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione (PubChem CID 131752048) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione.

Molecular Properties

Compound Name(1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione
PubChem CID131752048
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione
SMILESC=C[C@@]1(C)C(=O)C=C2C(=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1O
InChIInChI=1S/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16+,17-,19+,20+/m1/s1
InChIKeyWNHOOXVMGONUHL-XUMBOQAASA-N
XLogP2.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione?
The IUPAC name of (1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione (CID 131752048) is (1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione.
What is the SMILES notation for (1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione?
The canonical SMILES for (1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione is C=C[C@@]1(C)C(=O)C=C2C(=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1O.
What is the InChIKey of (1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione?
The InChIKey is WNHOOXVMGONUHL-XUMBOQAASA-N. The full InChI is InChI=1S/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16+,17-,19+,20+/m1/s1.
What are the key properties of (1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione?
(1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione has a molecular weight of 330.42 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione is sourced from PubChem (CID 131752048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).