(2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one

C25H32O4 — CID 162930178

IUPAC(2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one
SMILESCOc1ccc2c3c(c(=O)oc2c1)[C@](C)(CCC=C(C)CCC=C(C)C)[C@@H](C)O3
InChIInChI=1S/C25H32O4/c1-16(2)9-7-10-17(3)11-8-14-25(5)18(4)28-23-20-13-12-19(27-6)15-21(20)29-24(26)22(23)25/h9,11-13,15,18H,7-8,10,14H2,1-6H3/t18-,25-/m1/s1
InChIKeyOKCCQHCCOARNQY-IQGLISFBSA-N
MW396.53 g/mol
LogP6.31
Rot. Bonds7

About (2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one

(2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one (PubChem CID 162930178) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one.

Molecular Properties

Compound Name(2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one
PubChem CID162930178
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one
SMILESCOc1ccc2c3c(c(=O)oc2c1)[C@](C)(CCC=C(C)CCC=C(C)C)[C@@H](C)O3
InChIInChI=1S/C25H32O4/c1-16(2)9-7-10-17(3)11-8-14-25(5)18(4)28-23-20-13-12-19(27-6)15-21(20)29-24(26)22(23)25/h9,11-13,15,18H,7-8,10,14H2,1-6H3/t18-,25-/m1/s1
InChIKeyOKCCQHCCOARNQY-IQGLISFBSA-N
XLogP6.31
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one
CID 11036345
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one
CID 19929733
[4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate
CID 54443378
7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
CID 54370858
(2S,3R)-2-(4,8-dimethylnona-3,7-dienyl)-7-hydroxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one
CID 162959945
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
CID 19929896
[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
CID 54151159
4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one
CID 54459548
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate
CID 19928824
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929034
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-propan-2-yloxychromen-2-one
CID 54690511

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one?
The IUPAC name of (2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one (CID 162930178) is (2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one.
What is the SMILES notation for (2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one?
The canonical SMILES for (2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one is COc1ccc2c3c(c(=O)oc2c1)[C@](C)(CCC=C(C)CCC=C(C)C)[C@@H](C)O3.
What is the InChIKey of (2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one?
The InChIKey is OKCCQHCCOARNQY-IQGLISFBSA-N. The full InChI is InChI=1S/C25H32O4/c1-16(2)9-7-10-17(3)11-8-14-25(5)18(4)28-23-20-13-12-19(27-6)15-21(20)29-24(26)22(23)25/h9,11-13,15,18H,7-8,10,14H2,1-6H3/t18-,25-/m1/s1.
What are the key properties of (2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one?
(2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one has a molecular weight of 396.53 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one is sourced from PubChem (CID 162930178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).