(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

C20H30O4 — CID 56610036

IUPAC(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
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](O)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C20H30O4/c1-7-18(4)11-12(21)16-19(5)13(10-15(23)20(16,6)24-18)17(2,3)9-8-14(19)22/h7,10,14-16,22-23H,1,8-9,11H2,2-6H3/t14-,15-,16+,18-,19+,20+/m0/s1
InChIKeyOXKLRYCAKGQXPA-LOBZHTCKSA-N
MW334.46 g/mol
LogP2.78
Rot. Bonds1

About (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

(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 (PubChem CID 56610036) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56610036
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(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
SMILESC=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](O)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C20H30O4/c1-7-18(4)11-12(21)16-19(5)13(10-15(23)20(16,6)24-18)17(2,3)9-8-14(19)22/h7,10,14-16,22-23H,1,8-9,11H2,2-6H3/t14-,15-,16+,18-,19+,20+/m0/s1
InChIKeyOXKLRYCAKGQXPA-LOBZHTCKSA-N
XLogP2.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-(dimethylamino)acetate;hydrochloride
CID 22848040
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
[(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
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate
CID 67326985
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 2-morpholin-4-ylacetate;hydrochloride
CID 67883657
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate
CID 15618118
[(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate
CID 15618034
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](O)C=C1C(C)(C)CC[C@H](O)[C@@]12C.
What is the InChIKey of (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?
The InChIKey is OXKLRYCAKGQXPA-LOBZHTCKSA-N. The full InChI is InChI=1S/C20H30O4/c1-7-18(4)11-12(21)16-19(5)13(10-15(23)20(16,6)24-18)17(2,3)9-8-14(19)22/h7,10,14-16,22-23H,1,8-9,11H2,2-6H3/t14-,15-,16+,18-,19+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.46 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56610036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).