(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

C26H40O5 — CID 54234450

IUPAC(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
SMILESC=C(C)C1CC2(C)C(=CC1O)CCC(OC(=O)C(C)C(O)C=CC=CCC(C)O)C2C
InChIInChI=1S/C26H40O5/c1-16(2)21-15-26(6)19(5)24(13-12-20(26)14-23(21)29)31-25(30)18(4)22(28)11-9-7-8-10-17(3)27/h7-9,11,14,17-19,21-24,27-29H,1,10,12-13,15H2,2-6H3
InChIKeyQLOHOILEZBAWOV-UHFFFAOYSA-N
MW432.60 g/mol
LogP4.10
Rot. Bonds8

About (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

(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 (PubChem CID 54234450) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54234450
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name(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
SMILESC=C(C)C1CC2(C)C(=CC1O)CCC(OC(=O)C(C)C(O)C=CC=CCC(C)O)C2C
InChIInChI=1S/C26H40O5/c1-16(2)21-15-26(6)19(5)24(13-12-20(26)14-23(21)29)31-25(30)18(4)22(28)11-9-7-8-10-17(3)27/h7-9,11,14,17-19,21-24,27-29H,1,10,12-13,15H2,2-6H3
InChIKeyQLOHOILEZBAWOV-UHFFFAOYSA-N
XLogP4.10
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(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
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] 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
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
[(1S,2S,8aS)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E,4S)-5-acetyloxy-4-methylpent-2-enoate
CID 162897987
2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 15840712
CID 18709860
CID 18709860
[(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate
CID 162983642

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C1CC2(C)C(=CC1O)CCC(OC(=O)C(C)C(O)C=CC=CCC(C)O)C2C.
What is the InChIKey of (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?
The InChIKey is QLOHOILEZBAWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O5/c1-16(2)21-15-26(6)19(5)24(13-12-20(26)14-23(21)29)31-25(30)18(4)22(28)11-9-7-8-10-17(3)27/h7-9,11,14,17-19,21-24,27-29H,1,10,12-13,15H2,2-6H3.
What are the key properties of (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?
(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 has a molecular weight of 432.60 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54234450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).