(3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one

C20H32O5 — CID 56628671

IUPAC(3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@H](O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C20H32O5/c1-7-18(4)10-11(21)14-19(5)12(22)8-9-17(2,3)15(19)13(23)16(24)20(14,6)25-18/h7,12-16,22-24H,1,8-10H2,2-6H3/t12-,13-,14+,15-,16+,18-,19+,20-/m0/s1
InChIKeyWDJJFDJQYGLZPA-FWEVMEMPSA-N
MW352.47 g/mol
LogP1.83
Rot. Bonds1

About (3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one

(3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one (PubChem CID 56628671) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one.

Molecular Properties

Compound Name(3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
PubChem CID56628671
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@H](O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C20H32O5/c1-7-18(4)10-11(21)14-19(5)12(22)8-9-17(2,3)15(19)13(23)16(24)20(14,6)25-18/h7,12-16,22-24H,1,8-10H2,2-6H3/t12-,13-,14+,15-,16+,18-,19+,20-/m0/s1
InChIKeyWDJJFDJQYGLZPA-FWEVMEMPSA-N
XLogP1.83
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one with MolForge

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Related Compounds

[(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate
CID 54145227
(3R,4aS,5S,10S,10aR,10bR)-3-ethenyl-5,10-dihydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one
CID 56610036
[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-sulfinooxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] 2-(dimethylamino)acetate
CID 18606519
(3R,4aR,5S,6S,6aR,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
CID 51654525
[(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
CID 10926937
2-[(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl]acetic acid
CID 175793664
(1S,2S,6S,7S,9R,11R,12S,13S,14R)-9-ethenyl-11,14-dihydroxy-7,9,13,17,17-pentamethyl-3,5,8-trioxatetracyclo[11.4.0.02,6.07,12]heptadecan-4-one
CID 24874419
(1S,2S,6S,7S,9R,11R,12S,13S,14S)-9-ethenyl-11,14-dihydroxy-7,9,13,17,17-pentamethyl-3,5,8-trioxatetracyclo[11.4.0.02,6.07,12]heptadecan-4-one
CID 24874421
(1R,5R,7R,9S,10S,11S,12S,16S,17S)-7-ethenyl-3,3,7,9,13,13,16-heptamethyl-2,4,8-trioxatetracyclo[7.6.2.05,17.012,16]heptadecane-10,11-diol
CID 24874417
[(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2-(dimethylamino)acetate;sulfurous acid
CID 70472009
(3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
CID 100916664
(3R,4aR,6aR,7R,8R,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
CID 100916668

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one?
The IUPAC name of (3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one (CID 56628671) is (3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one.
What is the SMILES notation for (3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one?
The canonical SMILES for (3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one is C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@H](O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C.
What is the InChIKey of (3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one?
The InChIKey is WDJJFDJQYGLZPA-FWEVMEMPSA-N. The full InChI is InChI=1S/C20H32O5/c1-7-18(4)10-11(21)14-19(5)12(22)8-9-17(2,3)15(19)13(23)16(24)20(14,6)25-18/h7,12-16,22-24H,1,8-10H2,2-6H3/t12-,13-,14+,15-,16+,18-,19+,20-/m0/s1.
What are the key properties of (3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one?
(3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one has a molecular weight of 352.47 g/mol, XLogP of 1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5R,6S,6aS,10S,10aS,10bR)-3-ethenyl-5,6,10-trihydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one is sourced from PubChem (CID 56628671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).