(3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one

C25H30O5 — CID 162935401

IUPAC(3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
SMILESCC(C)=CCC/C(C)=C/COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](C)(O)CC3=O
InChIInChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+/t25-/m1/s1
InChIKeyKZPCPZBBGCTGCN-XEKMFBJFSA-N
MW410.51 g/mol
LogP5.20
Rot. Bonds6

About (3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one

(3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one (PubChem CID 162935401) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one.

Molecular Properties

Compound Name(3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
PubChem CID162935401
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
SMILESCC(C)=CCC/C(C)=C/COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](C)(O)CC3=O
InChIInChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+/t25-/m1/s1
InChIKeyKZPCPZBBGCTGCN-XEKMFBJFSA-N
XLogP5.20
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 14186718
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
(4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one
CID 162881070
3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
CID 71719515
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832
7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CID 163053489
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one
CID 122362406
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 69130580
10-[2-(3,7-dimethylocta-2,6-dienoxy)-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-2-(3,7-dimethylocta-2,6-dienyl)-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 163008567
6-(3,7-dimethylocta-2,6-dienoxy)-2H-naphthalen-1-one
CID 142633096
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)phenol
CID 169440921

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one?
The IUPAC name of (3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one (CID 162935401) is (3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one.
What is the SMILES notation for (3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one?
The canonical SMILES for (3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one is CC(C)=CCC/C(C)=C/COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](C)(O)CC3=O.
What is the InChIKey of (3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one?
The InChIKey is KZPCPZBBGCTGCN-XEKMFBJFSA-N. The full InChI is InChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+/t25-/m1/s1.
What are the key properties of (3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one?
(3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one has a molecular weight of 410.51 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one is sourced from PubChem (CID 162935401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).