(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

C20H32O2 — CID 162934254

IUPAC(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
SMILESC=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17+,19+,20+/m1/s1
InChIKeyBXDBZZUQTQKCEI-ODQAOENWSA-N
MW304.47 g/mol
LogP4.08
Rot. Bonds1

About (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

(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 (PubChem CID 162934254) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162934254
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(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
SMILESC=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17+,19+,20+/m1/s1
InChIKeyBXDBZZUQTQKCEI-ODQAOENWSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4aS,4bR,6S,7R,10aS)-7-ethenyl-6-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
CID 163030361
(4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
CID 138113975
7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 577913
(2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 93472718
1-[(2R,4aS,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethanone
CID 643002
(3S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-diol
CID 101281389
(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
(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
[(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 162924013
(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162937517
(4aR,8aR)-5-[2-[(4aR,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790326
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is BXDBZZUQTQKCEI-ODQAOENWSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17+,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.47 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162934254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).