[2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate

C25H34O7 — CID 163153687

IUPAC[2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate
SMILESCC(=O)OCc1cc(O)c2c(c1C=O)OC(C)(CCC=C(C)CCC(O)C(C)(C)O)C=C2
InChIInChI=1S/C25H34O7/c1-16(8-9-22(29)24(3,4)30)7-6-11-25(5)12-10-19-21(28)13-18(15-31-17(2)27)20(14-26)23(19)32-25/h7,10,12-14,22,28-30H,6,8-9,11,15H2,1-5H3
InChIKeyOHUGKIOTCJZLCB-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.07
Rot. Bonds10

About [2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate

[2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate (PubChem CID 163153687) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate.

Molecular Properties

Compound Name[2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate
PubChem CID163153687
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate
SMILESCC(=O)OCc1cc(O)c2c(c1C=O)OC(C)(CCC=C(C)CCC(O)C(C)(C)O)C=C2
InChIInChI=1S/C25H34O7/c1-16(8-9-22(29)24(3,4)30)7-6-11-25(5)12-10-19-21(28)13-18(15-31-17(2)27)20(14-26)23(19)32-25/h7,10,12-14,22,28-30H,6,8-9,11,15H2,1-5H3
InChIKeyOHUGKIOTCJZLCB-UHFFFAOYSA-N
XLogP4.07
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-7,8-dihydroxy-4,8-dimethylnon-3-enyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one
CID 139588711
(2R)-2-[(3E)-7-hydroxy-4,8-dimethylnona-3,8-dienyl]-2,7-dimethylchromen-5-ol
CID 10043035
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
CID 130433429
2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol
CID 171347162
2,8-dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 167089283
2-[(3E,6E)-8-hydroxy-4,8-dimethylnona-3,6-dienyl]-2,7-dimethylchromen-5-ol
CID 10308835
3-[(2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 164609535
3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,4-dihydroxy-6-methylbenzaldehyde
CID 85199232
(2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
CID 74319233
8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde
CID 10245493
3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one
CID 163167406

Frequently Asked Questions

What is the IUPAC name of [2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate?
The IUPAC name of [2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate (CID 163153687) is [2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate.
What is the SMILES notation for [2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate?
The canonical SMILES for [2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate is CC(=O)OCc1cc(O)c2c(c1C=O)OC(C)(CCC=C(C)CCC(O)C(C)(C)O)C=C2.
What is the InChIKey of [2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate?
The InChIKey is OHUGKIOTCJZLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O7/c1-16(8-9-22(29)24(3,4)30)7-6-11-25(5)12-10-19-21(28)13-18(15-31-17(2)27)20(14-26)23(19)32-25/h7,10,12-14,22,28-30H,6,8-9,11,15H2,1-5H3.
What are the key properties of [2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate?
[2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate has a molecular weight of 446.54 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7,8-dihydroxy-4,8-dimethylnon-3-enyl)-8-formyl-5-hydroxy-2-methylchromen-7-yl]methyl acetate is sourced from PubChem (CID 163153687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).