(1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

C28H36O5 — CID 163120041

IUPAC(1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESCC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C/C=C/[C@@]1(C)[C@@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C
InChIInChI=1S/C28H36O5/c1-17-16-26(5)21(28(7,31)19(3)33-26)20(17)14-12-10-8-9-11-13-15-25(4)23-18(2)22(29)27(25,6)24(30)32-23/h8-16,18-21,23,31H,1-7H3/b10-8+,11-9+,14-12+,15-13+/t18-,19+,20-,21+,23-,25+,26-,27-,28-/m1/s1
InChIKeyBETWJVSOUGHVOY-MIMSSMCPSA-N
MW452.59 g/mol
LogP4.49
Rot. Bonds5

About (1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

(1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 163120041) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is (1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.

Molecular Properties

Compound Name(1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID163120041
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name(1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESCC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C/C=C/[C@@]1(C)[C@@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C
InChIInChI=1S/C28H36O5/c1-17-16-26(5)21(28(7,31)19(3)33-26)20(17)14-12-10-8-9-11-13-15-25(4)23-18(2)22(29)27(25,6)24(30)32-23/h8-16,18-21,23,31H,1-7H3/b10-8+,11-9+,14-12+,15-13+/t18-,19+,20-,21+,23-,25+,26-,27-,28-/m1/s1
InChIKeyBETWJVSOUGHVOY-MIMSSMCPSA-N
XLogP4.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione with MolForge

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Related Compounds

7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 163064230
(1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 24770745
(2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal
CID 134963807
(1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 177459685
(1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 162925040
(2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
CID 146682998
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(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid
CID 131113894
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate
CID 162984049
methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate
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(3S,5R,6R,7R,9R,11R,12R,13S,14R)-3-fluoro-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13,14-octamethyl-oxacyclotetradecane-2,4,10-trione
CID 163824596

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The IUPAC name of (1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (CID 163120041) is (1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.
What is the SMILES notation for (1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The canonical SMILES for (1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C/C=C/[C@@]1(C)[C@@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C.
What is the InChIKey of (1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is BETWJVSOUGHVOY-MIMSSMCPSA-N. The full InChI is InChI=1S/C28H36O5/c1-17-16-26(5)21(28(7,31)19(3)33-26)20(17)14-12-10-8-9-11-13-15-25(4)23-18(2)22(29)27(25,6)24(30)32-23/h8-16,18-21,23,31H,1-7H3/b10-8+,11-9+,14-12+,15-13+/t18-,19+,20-,21+,23-,25+,26-,27-,28-/m1/s1.
What are the key properties of (1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
(1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione has a molecular weight of 452.59 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is sourced from PubChem (CID 163120041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).