(6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione

C28H30O6 — CID 162858713

IUPAC(6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione
SMILESCCCCCC[C@@H](C)C(=O)C1=C2C3=COC(c4c(C)cccc4O)=CC3=CC(=O)[C@]2(C)OC1=O
InChIInChI=1S/C28H30O6/c1-5-6-7-8-10-17(3)26(31)24-25-19-15-33-21(23-16(2)11-9-12-20(23)29)13-18(19)14-22(30)28(25,4)34-27(24)32/h9,11-15,17,29H,5-8,10H2,1-4H3/t17-,28+/m1/s1
InChIKeyBNPNEDGQFYVZTE-UULLZXFKSA-N
MW462.54 g/mol
LogP5.25
Rot. Bonds8

About (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione

(6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione (PubChem CID 162858713) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione
PubChem CID162858713
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name(6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione
SMILESCCCCCC[C@@H](C)C(=O)C1=C2C3=COC(c4c(C)cccc4O)=CC3=CC(=O)[C@]2(C)OC1=O
InChIInChI=1S/C28H30O6/c1-5-6-7-8-10-17(3)26(31)24-25-19-15-33-21(23-16(2)11-9-12-20(23)29)13-18(19)14-22(30)28(25,4)34-27(24)32/h9,11-15,17,29H,5-8,10H2,1-4H3/t17-,28+/m1/s1
InChIKeyBNPNEDGQFYVZTE-UULLZXFKSA-N
XLogP5.25
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione
CID 71440528
(6aR)-3-[(4S)-4-hydroxy-2-methyl-6-oxocyclohexen-1-yl]-6a-methyl-9-[(2S)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione
CID 73212561
(6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione
CID 102115575
(6aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione
CID 100918665
1-(2,6-dichlorophenyl)-2-methyldodecan-1-one
CID 67779214
2-methyl-1-naphthalen-1-yldecan-1-one
CID 90112033
(3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one
CID 162958885
(6aS)-5-chloro-6a-methyl-9-[(2R)-2-methylbutanoyl]-3-[(3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
CID 162869057
methyl 2-(2-methylanilino)nonanoate
CID 63523567
2-[1-(2-hydroxy-3-methylphenyl)undecyl]-6-methylphenol
CID 135345596
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304

Frequently Asked Questions

What is the IUPAC name of (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione (CID 162858713) is (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione is CCCCCC[C@@H](C)C(=O)C1=C2C3=COC(c4c(C)cccc4O)=CC3=CC(=O)[C@]2(C)OC1=O.
What is the InChIKey of (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione?
The InChIKey is BNPNEDGQFYVZTE-UULLZXFKSA-N. The full InChI is InChI=1S/C28H30O6/c1-5-6-7-8-10-17(3)26(31)24-25-19-15-33-21(23-16(2)11-9-12-20(23)29)13-18(19)14-22(30)28(25,4)34-27(24)32/h9,11-15,17,29H,5-8,10H2,1-4H3/t17-,28+/m1/s1.
What are the key properties of (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione?
(6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione has a molecular weight of 462.54 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 162858713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).