(2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one

C25H32O5 — CID 163045411

IUPAC(2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one
SMILESCOc1ccc2c(=O)c3c(oc2c1)O[C@@](C)(CCC=C(C)CC=CC(C)(C)O)[C@@H]3C
InChIInChI=1S/C25H32O5/c1-16(9-7-13-24(3,4)27)10-8-14-25(5)17(2)21-22(26)19-12-11-18(28-6)15-20(19)29-23(21)30-25/h7,10-13,15,17,27H,8-9,14H2,1-6H3/t17-,25+/m1/s1
InChIKeyCVQADAXRSHREJQ-NSYGIPOTSA-N
MW412.53 g/mol
LogP5.50
Rot. Bonds7

About (2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one

(2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one (PubChem CID 163045411) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one.

Molecular Properties

Compound Name(2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one
PubChem CID163045411
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one
SMILESCOc1ccc2c(=O)c3c(oc2c1)O[C@@](C)(CCC=C(C)CC=CC(C)(C)O)[C@@H]3C
InChIInChI=1S/C25H32O5/c1-16(9-7-13-24(3,4)27)10-8-14-25(5)17(2)21-22(26)19-12-11-18(28-6)15-20(19)29-23(21)30-25/h7,10-13,15,17,27H,8-9,14H2,1-6H3/t17-,25+/m1/s1
InChIKeyCVQADAXRSHREJQ-NSYGIPOTSA-N
XLogP5.50
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-(4,8-dimethylnona-3,7-dienyl)-7-hydroxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one
CID 162959945
(2R,3S)-3-(4,8-dimethylnona-3,7-dienyl)-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one
CID 162930178
(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
(2R,3S)-7-hydroxy-2,3-dimethyl-2-[(E)-4-methyl-5-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-3H-furo[3,2-c]chromen-4-one
CID 162956192
(2R,3R)-7-hydroxy-2,3-dimethyl-2-[(E)-4-methyl-5-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]pent-3-enyl]-3H-furo[3,2-c]chromen-4-one
CID 162956190
(2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one
CID 12993496
2-[(3E,6E)-8-hydroxy-4,8-dimethylnona-3,6-dienyl]-2,7-dimethylchromen-5-ol
CID 10308835
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 162994346
7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 11004658
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one
CID 1332673
3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
CID 10869021

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one?
The IUPAC name of (2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one (CID 163045411) is (2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one.
What is the SMILES notation for (2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one?
The canonical SMILES for (2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one is COc1ccc2c(=O)c3c(oc2c1)O[C@@](C)(CCC=C(C)CC=CC(C)(C)O)[C@@H]3C.
What is the InChIKey of (2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one?
The InChIKey is CVQADAXRSHREJQ-NSYGIPOTSA-N. The full InChI is InChI=1S/C25H32O5/c1-16(9-7-13-24(3,4)27)10-8-14-25(5)17(2)21-22(26)19-12-11-18(28-6)15-20(19)29-23(21)30-25/h7,10-13,15,17,27H,8-9,14H2,1-6H3/t17-,25+/m1/s1.
What are the key properties of (2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one?
(2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one has a molecular weight of 412.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(8-hydroxy-4,8-dimethylnona-3,6-dienyl)-7-methoxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one is sourced from PubChem (CID 163045411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).