7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol

C20H32O3 — CID 22297926

IUPAC7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
SMILESC=CC1(C)CCC2=C(CCC3C2(C)CC(O)C(O)C3(C)CO)C1
InChIInChI=1S/C20H32O3/c1-5-18(2)9-8-14-13(10-18)6-7-16-19(14,3)11-15(22)17(23)20(16,4)12-21/h5,15-17,21-23H,1,6-12H2,2-4H3
InChIKeyYQHFZHVDTYPXNE-UHFFFAOYSA-N
MW320.47 g/mol
LogP3.20
Rot. Bonds2

About 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol

7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol (PubChem CID 22297926) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol.

Molecular Properties

Compound Name7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
PubChem CID22297926
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
SMILESC=CC1(C)CCC2=C(CCC3C2(C)CC(O)C(O)C3(C)CO)C1
InChIInChI=1S/C20H32O3/c1-5-18(2)9-8-14-13(10-18)6-7-16-19(14,3)11-15(22)17(23)20(16,4)12-21/h5,15-17,21-23H,1,6-12H2,2-4H3
InChIKeyYQHFZHVDTYPXNE-UHFFFAOYSA-N
XLogP3.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 72806393
6-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163121544
7-ethenyl-4,4,7-trimethyl-1,2,3,5,6,8-hexahydronaphthalene
CID 10536210
(1R,2S,4aR,4bS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 14138914
(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 102318640
(3bR,5aR,6S,7R,8S,9aR,9bR)-6-(hydroxymethyl)-3b,6,9a-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-7,8-diol
CID 163114085
(4S,4aS,7R,10aS)-7-ethenyl-4-hydroxy-1-(hydroxymethyl)-4a,7-dimethyl-4,5,6,8,10,10a-hexahydrophenanthrene-3,9-dione
CID 134140387
(2R,3R,4aR,4bS,7R,10aR)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
CID 101289581
[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66636865
(3R,4aR,4bS,7R,10aR)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
CID 101289577
(1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one
CID 102339708
10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
CID 73196815

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol?
The IUPAC name of 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol (CID 22297926) is 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol.
What is the SMILES notation for 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol?
The canonical SMILES for 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol is C=CC1(C)CCC2=C(CCC3C2(C)CC(O)C(O)C3(C)CO)C1.
What is the InChIKey of 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol?
The InChIKey is YQHFZHVDTYPXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-18(2)9-8-14-13(10-18)6-7-16-19(14,3)11-15(22)17(23)20(16,4)12-21/h5,15-17,21-23H,1,6-12H2,2-4H3.
What are the key properties of 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol?
7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol has a molecular weight of 320.47 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-2,3-diol is sourced from PubChem (CID 22297926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).