(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

C28H32O7 — CID 73212561

IUPAC(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
SMILESCCCCCC[C@H](C)C(=O)C1=C2C3=COC(C4=C(C)C[C@H](O)CC4=O)=CC3=CC(=O)[C@]2(C)OC1=O
InChIInChI=1S/C28H32O7/c1-5-6-7-8-9-15(2)26(32)24-25-19-14-34-21(23-16(3)10-18(29)13-20(23)30)11-17(19)12-22(31)28(25,4)35-27(24)33/h11-12,14-15,18,29H,5-10,13H2,1-4H3/t15-,18-,28-/m0/s1
InChIKeyLFNOEQKIIMCRRH-YIQPMRTKSA-N
MW480.56 g/mol
LogP4.12
Rot. Bonds8

About (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

(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 (PubChem CID 73212561) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73212561
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC Name(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
SMILESCCCCCC[C@H](C)C(=O)C1=C2C3=COC(C4=C(C)C[C@H](O)CC4=O)=CC3=CC(=O)[C@]2(C)OC1=O
InChIInChI=1S/C28H32O7/c1-5-6-7-8-9-15(2)26(32)24-25-19-14-34-21(23-16(3)10-18(29)13-20(23)30)11-17(19)12-22(31)28(25,4)35-27(24)33/h11-12,14-15,18,29H,5-10,13H2,1-4H3/t15-,18-,28-/m0/s1
InChIKeyLFNOEQKIIMCRRH-YIQPMRTKSA-N
XLogP4.12
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione
CID 162858713
(6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione
CID 102115575
(6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione
CID 139583312
(6aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione
CID 100918665
(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
3-octadecan-2-yloxolane-2,5-dione
CID 86037827
(8S)-3-[(2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methylidene-8-[(3S)-3-methyl-2-oxononyl]-8H-isochromen-6-one
CID 145418042
1-(2,6-dichlorophenyl)-2-methyldodecan-1-one
CID 67779214
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC[C@H](C)C(=O)C1=C2C3=COC(C4=C(C)C[C@H](O)CC4=O)=CC3=CC(=O)[C@]2(C)OC1=O.
What is the InChIKey of (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?
The InChIKey is LFNOEQKIIMCRRH-YIQPMRTKSA-N. The full InChI is InChI=1S/C28H32O7/c1-5-6-7-8-9-15(2)26(32)24-25-19-14-34-21(23-16(3)10-18(29)13-20(23)30)11-17(19)12-22(31)28(25,4)35-27(24)33/h11-12,14-15,18,29H,5-10,13H2,1-4H3/t15-,18-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.56 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 73212561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).