(2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol

C20H32O2 — CID 163010945

IUPAC(2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol
SMILESC=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]2(O)CC1
InChIInChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16+,18+,19+,20-/m1/s1
InChIKeyRGLTYROISYBKIW-XIHRTOKZSA-N
MW304.47 g/mol
LogP4.23
Rot. Bonds1

About (2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol

(2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol (PubChem CID 163010945) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol.

Molecular Properties

Compound Name(2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol
PubChem CID163010945
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol
SMILESC=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]2(O)CC1
InChIInChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16+,18+,19+,20-/m1/s1
InChIKeyRGLTYROISYBKIW-XIHRTOKZSA-N
XLogP4.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol with MolForge

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Related Compounds

(2S,4R,4aR,4bS,7R,10aS)-7-ethenyl-2,4,4b-trihydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
CID 56599463
(1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol
CID 10703779
(2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl) acetate
CID 163034083
(2R,4aS,4bR,6S,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,6-diol
CID 162934254
(2R,4S,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,5-triol
CID 155559823
(2S,4aR,4bR,7R,10aR)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
CID 162945866
(4bR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-2,8a-diol
CID 162414705
(2S,4aS)-5-ethenyl-1,1,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-ol
CID 15699930
7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthrene-2,9-diol
CID 72820382
(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
5-(5-hydroxy-3-methylpent-3-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162935305
(2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol
CID 127034330

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol?
The IUPAC name of (2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol (CID 163010945) is (2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol.
What is the SMILES notation for (2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol?
The canonical SMILES for (2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol is C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]2(O)CC1.
What is the InChIKey of (2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol?
The InChIKey is RGLTYROISYBKIW-XIHRTOKZSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16+,18+,19+,20-/m1/s1.
What are the key properties of (2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol?
(2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol has a molecular weight of 304.47 g/mol, XLogP of 4.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol is sourced from PubChem (CID 163010945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).