[(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate

C20H28O4 — CID 163022414

IUPAC[(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1CC[C@]2(O)Cc3occ(C)c3C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H28O4/c1-6-12(2)18(21)24-16-7-8-20(22)10-17-15(13(3)11-23-17)9-19(20,5)14(16)4/h6,11,14,16,22H,7-10H2,1-5H3/t14-,16-,19+,20-/m0/s1
InChIKeyGXUMIIXHSIMDQI-UQOODKLHSA-N
MW332.44 g/mol
LogP3.73
Rot. Bonds2

About [(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate

[(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate (PubChem CID 163022414) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
PubChem CID163022414
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1CC[C@]2(O)Cc3occ(C)c3C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H28O4/c1-6-12(2)18(21)24-16-7-8-20(22)10-17-15(13(3)11-23-17)9-19(20,5)14(16)4/h6,11,14,16,22H,7-10H2,1-5H3/t14-,16-,19+,20-/m0/s1
InChIKeyGXUMIIXHSIMDQI-UQOODKLHSA-N
XLogP3.73
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

(6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl) 2-methylbut-2-enoate
CID 75051981
[(4S,4aS,5R,6S,8aS)-6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 101437897
[(4aS,5R,6S,7S,8aS)-3,4a,5-trimethyl-6-(2-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl] 2-methylbut-2-enoate
CID 162957906
[(1R,2S,4aS,8aR)-4a-hydroxy-1,7,8a-trimethyl-6-oxo-2,3,4,5-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 11335781
[(4S,4aS,5R,6S,8aS)-4-ethoxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 177426534
[(4S,4aS,5R,6S,8aS)-4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163019284
(4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 163019282
[(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate
CID 162972349
[(1S,8S,9S,10R,11S,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] 2-methylbut-2-enoate
CID 162972351
[(4aS,5R,6S,8aR)-3,4a-dimethyl-6-(3-methylbutanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-yl] 2-methylbut-2-enoate
CID 163040440
[(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate
CID 162983642
[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14414469

Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate?
The IUPAC name of [(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate (CID 163022414) is [(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@H]1CC[C@]2(O)Cc3occ(C)c3C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate?
The InChIKey is GXUMIIXHSIMDQI-UQOODKLHSA-N. The full InChI is InChI=1S/C20H28O4/c1-6-12(2)18(21)24-16-7-8-20(22)10-17-15(13(3)11-23-17)9-19(20,5)14(16)4/h6,11,14,16,22H,7-10H2,1-5H3/t14-,16-,19+,20-/m0/s1.
What are the key properties of [(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate?
[(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163022414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).