(6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate

C22H32O6 — CID 163017800

IUPAC(6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1c2c(C)coc2CC2(O)CCC(OC(C)=O)C(C)C12C
InChIInChI=1S/C22H32O6/c1-7-12(2)20(24)28-19-18-13(3)11-26-17(18)10-22(25)9-8-16(27-15(5)23)14(4)21(19,22)6/h11-12,14,16,19,25H,7-10H2,1-6H3
InChIKeyQAXWKTQHGUDVON-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.87
Rot. Bonds4

About (6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate

(6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate (PubChem CID 163017800) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is (6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate
PubChem CID163017800
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name(6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1c2c(C)coc2CC2(O)CCC(OC(C)=O)C(C)C12C
InChIInChI=1S/C22H32O6/c1-7-12(2)20(24)28-19-18-13(3)11-26-17(18)10-22(25)9-8-16(27-15(5)23)14(4)21(19,22)6/h11-12,14,16,19,25H,7-10H2,1-6H3
InChIKeyQAXWKTQHGUDVON-UHFFFAOYSA-N
XLogP3.87
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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)-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
[(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,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
(4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol
CID 163004091
[(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
[(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
CID 162926986
[(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
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate?
The IUPAC name of (6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate (CID 163017800) is (6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate.
What is the SMILES notation for (6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate?
The canonical SMILES for (6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate is CCC(C)C(=O)OC1c2c(C)coc2CC2(O)CCC(OC(C)=O)C(C)C12C.
What is the InChIKey of (6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate?
The InChIKey is QAXWKTQHGUDVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-7-12(2)20(24)28-19-18-13(3)11-26-17(18)10-22(25)9-8-16(27-15(5)23)14(4)21(19,22)6/h11-12,14,16,19,25H,7-10H2,1-6H3.
What are the key properties of (6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate?
(6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate has a molecular weight of 392.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate is sourced from PubChem (CID 163017800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).