[(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

C19H28O5 — CID 177426534

IUPAC[(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
SMILESCCO[C@@H]1c2c(C)coc2C[C@@]2(O)CC[C@H](OC(C)=O)[C@H](C)[C@@]12C
InChIInChI=1S/C19H28O5/c1-6-22-17-16-11(2)10-23-15(16)9-19(21)8-7-14(24-13(4)20)12(3)18(17,19)5/h10,12,14,17,21H,6-9H2,1-5H3/t12-,14-,17+,18-,19-/m0/s1
InChIKeyWPALENRARVDJCF-YAMJVZASSA-N
MW336.43 g/mol
LogP3.32
Rot. Bonds3

About [(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

[(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 (PubChem CID 177426534) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID177426534
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(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
SMILESCCO[C@@H]1c2c(C)coc2C[C@@]2(O)CC[C@H](OC(C)=O)[C@H](C)[C@@]12C
InChIInChI=1S/C19H28O5/c1-6-22-17-16-11(2)10-23-15(16)9-19(21)8-7-14(24-13(4)20)12(3)18(17,19)5/h10,12,14,17,21H,6-9H2,1-5H3/t12-,14-,17+,18-,19-/m0/s1
InChIKeyWPALENRARVDJCF-YAMJVZASSA-N
XLogP3.32
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

(6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate
CID 163017800
[(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
[(4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate
CID 162956291
[(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
[(1S,8S,9S,10S,11S,13R)-11-acetyloxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] 2-methylpropanoate
CID 162979321
(4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol
CID 163004091
(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
[(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
[(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162861283
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate
CID 162954825
(6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl) (E)-2-methylbut-2-enoate
CID 5367739
(8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) acetate
CID 162843078

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCO[C@@H]1c2c(C)coc2C[C@@]2(O)CC[C@H](OC(C)=O)[C@H](C)[C@@]12C.
What is the InChIKey of [(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?
The InChIKey is WPALENRARVDJCF-YAMJVZASSA-N. The full InChI is InChI=1S/C19H28O5/c1-6-22-17-16-11(2)10-23-15(16)9-19(21)8-7-14(24-13(4)20)12(3)18(17,19)5/h10,12,14,17,21H,6-9H2,1-5H3/t12-,14-,17+,18-,19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 336.43 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 177426534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).