[8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C26H42O6 — CID 58890787

IUPAC[8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)C(C)C)C21
InChIInChI=1S/C26H42O6/c1-6-16(4)26(31)32-24-14-20(28)11-18-8-7-17(5)22(25(18)24)10-9-19(27)12-21(29)13-23(30)15(2)3/h7-8,11,15-17,19-22,24-25,27-29H,6,9-10,12-14H2,1-5H3
InChIKeyDTCDYZWGFRKEBE-UHFFFAOYSA-N
MW450.62 g/mol
LogP3.58
Rot. Bonds11

About [8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 58890787) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is [8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID58890787
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name[8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)C(C)C)C21
InChIInChI=1S/C26H42O6/c1-6-16(4)26(31)32-24-14-20(28)11-18-8-7-17(5)22(25(18)24)10-9-19(27)12-21(29)13-23(30)15(2)3/h7-8,11,15-17,19-22,24-25,27-29H,6,9-10,12-14H2,1-5H3
InChIKeyDTCDYZWGFRKEBE-UHFFFAOYSA-N
XLogP3.58
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 58890787) is [8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)C(C)C)C21.
What is the InChIKey of [8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is DTCDYZWGFRKEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O6/c1-6-16(4)26(31)32-24-14-20(28)11-18-8-7-17(5)22(25(18)24)10-9-19(27)12-21(29)13-23(30)15(2)3/h7-8,11,15-17,19-22,24-25,27-29H,6,9-10,12-14H2,1-5H3.
What are the key properties of [8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 450.62 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3,5-dihydroxy-8-methyl-7-oxononyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 58890787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).