[(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

C29H36O7 — CID 162812542

IUPAC[(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
SMILESC[C@H]1C2=CC(=O)O[C@@]2(O)C[C@@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)C=Cc1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C
InChIInChI=1S/C29H36O7/c1-17-19-15-22(31)36-28(19,33)16-20-23(17)24(32)25(29(34)26(2,3)13-8-14-27(20,29)4)35-21(30)12-11-18-9-6-5-7-10-18/h5-7,9-12,15,17,20,23-25,32-34H,8,13-14,16H2,1-4H3/t17-,20+,23-,24+,25+,27+,28-,29+/m0/s1
InChIKeyNNVVQONWWAGHBR-RMSQVJSMSA-N
MW496.60 g/mol
LogP3.38
Rot. Bonds3

About [(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

[(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 (PubChem CID 162812542) has the molecular formula C29H36O7 and a molecular weight of 496.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162812542
Molecular FormulaC29H36O7
Molecular Weight496.60 g/mol
Exact Mass496.25
IUPAC Name[(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
SMILESC[C@H]1C2=CC(=O)O[C@@]2(O)C[C@@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)C=Cc1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C
InChIInChI=1S/C29H36O7/c1-17-19-15-22(31)36-28(19,33)16-20-23(17)24(32)25(29(34)26(2,3)13-8-14-27(20,29)4)35-21(30)12-11-18-9-6-5-7-10-18/h5-7,9-12,15,17,20,23-25,32-34H,8,13-14,16H2,1-4H3/t17-,20+,23-,24+,25+,27+,28-,29+/m0/s1
InChIKeyNNVVQONWWAGHBR-RMSQVJSMSA-N
XLogP3.38
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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,7S,10aS,11aR,11bR)-4a,6-dihydroxy-10a-methoxy-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 162993977
[(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
[(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
CID 132541427
[(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
(4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CID 102360380
(2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate
CID 162953159
(4R,4aS,6R,6aR,7S,10aR,11aR,11bS)-6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CID 124870874
(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
(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
CID 162871420
[(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate
CID 71725861
[(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate
CID 102120216

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]1C2=CC(=O)O[C@@]2(O)C[C@@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)C=Cc1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C.
What is the InChIKey of [(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?
The InChIKey is NNVVQONWWAGHBR-RMSQVJSMSA-N. The full InChI is InChI=1S/C29H36O7/c1-17-19-15-22(31)36-28(19,33)16-20-23(17)24(32)25(29(34)26(2,3)13-8-14-27(20,29)4)35-21(30)12-11-18-9-6-5-7-10-18/h5-7,9-12,15,17,20,23-25,32-34H,8,13-14,16H2,1-4H3/t17-,20+,23-,24+,25+,27+,28-,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 496.60 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162812542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).