(1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate

C24H32O5 — CID 163014399

IUPAC(1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC1(C)CCCC2(C)C(OC(=O)C=Cc3ccc(O)cc3)C3COC(O)C3C12C
InChIInChI=1S/C24H32O5/c1-22(2)12-5-13-23(3)20(17-14-28-21(27)19(17)24(22,23)4)29-18(26)11-8-15-6-9-16(25)10-7-15/h6-11,17,19-21,25,27H,5,12-14H2,1-4H3
InChIKeyMEIBKHXXKNZYPZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.13
Rot. Bonds3

About (1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate

(1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163014399) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID163014399
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC1(C)CCCC2(C)C(OC(=O)C=Cc3ccc(O)cc3)C3COC(O)C3C12C
InChIInChI=1S/C24H32O5/c1-22(2)12-5-13-23(3)20(17-14-28-21(27)19(17)24(22,23)4)29-18(26)11-8-15-6-9-16(25)10-7-15/h6-11,17,19-21,25,27H,5,12-14H2,1-4H3
InChIKeyMEIBKHXXKNZYPZ-UHFFFAOYSA-N
XLogP4.13
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 163041649
[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 22524158
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-6-yl] 3-phenylprop-2-enoate
CID 162874145
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10040464
oxan-2-yl 3-(4-hydroxyphenyl)prop-2-enoate
CID 77389680
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 3009286
[(1R,2S,4aR,8R,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 127050891
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171125059
(4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl) 3-phenylprop-2-enoate
CID 75110970
[(4aR,5R,6R,6aS,7R,10aS,11aR,11bR)-4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 162812542
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377
[(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 11393413

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of (1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate (CID 163014399) is (1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for (1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for (1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate is CC1(C)CCCC2(C)C(OC(=O)C=Cc3ccc(O)cc3)C3COC(O)C3C12C.
What is the InChIKey of (1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is MEIBKHXXKNZYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-22(2)12-5-13-23(3)20(17-14-28-21(27)19(17)24(22,23)4)29-18(26)11-8-15-6-9-16(25)10-7-15/h6-11,17,19-21,25,27H,5,12-14H2,1-4H3.
What are the key properties of (1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate?
(1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 400.52 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163014399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).