(4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol

C25H40O4 — CID 18709892

IUPAC(4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol
SMILESC=C(C)C1CC2(C)C(=CC1O)CCC(OC(C)C(O)/C=C/C=C/CC(C)O)C2C
InChIInChI=1S/C25H40O4/c1-16(2)21-15-25(6)18(4)24(13-12-20(25)14-23(21)28)29-19(5)22(27)11-9-7-8-10-17(3)26/h7-9,11,14,17-19,21-24,26-28H,1,10,12-13,15H2,2-6H3/b8-7+,11-9+
InChIKeyJMWHJYNQGLLXSS-MFDVASPDSA-N
MW404.59 g/mol
LogP4.32
Rot. Bonds8

About (4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol

(4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol (PubChem CID 18709892) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol.

Molecular Properties

Compound Name(4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol
PubChem CID18709892
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol
SMILESC=C(C)C1CC2(C)C(=CC1O)CCC(OC(C)C(O)/C=C/C=C/CC(C)O)C2C
InChIInChI=1S/C25H40O4/c1-16(2)21-15-25(6)18(4)24(13-12-20(25)14-23(21)28)29-19(5)22(27)11-9-7-8-10-17(3)26/h7-9,11,14,17-19,21-24,26-28H,1,10,12-13,15H2,2-6H3/b8-7+,11-9+
InChIKeyJMWHJYNQGLLXSS-MFDVASPDSA-N
XLogP4.32
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol with MolForge

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Launch Full Analysis

Related Compounds

(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) 3,9-dihydroxy-2-methyldeca-4,6-dienoate
CID 54234450
4a,5-dimethyl-6-[(4E,6E)-9-methylidenesilyloxy-3-methylsilyloxydeca-4,6-dien-2-yl]oxy-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;formaldehyde
CID 123498384
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 6440434
[(1S,2R,7R,8aS)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162985817
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylsulfanylprop-2-enoate
CID 162992772
(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) (E)-3-methylsulfinylprop-2-enoate
CID 131751244
CID 18709860
CID 18709860
2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 162860371
(7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
CID 162816120
(3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 46176121
(2R,4E)-hepta-4,6-dien-2-ol
CID 101213551
(1R,6R)-3-methyl-6-[1-[(2R,3R)-3-(2-methylpropyl)oxiran-2-yl]ethenyl]cyclohex-2-en-1-ol
CID 11817222

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol?
The IUPAC name of (4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol (CID 18709892) is (4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol.
What is the SMILES notation for (4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol?
The canonical SMILES for (4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol is C=C(C)C1CC2(C)C(=CC1O)CCC(OC(C)C(O)/C=C/C=C/CC(C)O)C2C.
What is the InChIKey of (4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol?
The InChIKey is JMWHJYNQGLLXSS-MFDVASPDSA-N. The full InChI is InChI=1S/C25H40O4/c1-16(2)21-15-25(6)18(4)24(13-12-20(25)14-23(21)28)29-19(5)22(27)11-9-7-8-10-17(3)26/h7-9,11,14,17-19,21-24,26-28H,1,10,12-13,15H2,2-6H3/b8-7+,11-9+.
What are the key properties of (4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol?
(4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol has a molecular weight of 404.59 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-9-[(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)oxy]deca-4,6-diene-2,8-diol is sourced from PubChem (CID 18709892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).