7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

C28H42O6 — CID 18943866

IUPAC7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESC=CCC(CC)(CC=C)C(=O)OC1CCC=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21
InChIInChI=1S/C28H42O6/c1-5-15-28(7-3,16-6-2)27(33)34-24-10-8-9-20-12-11-19(4)23(26(20)24)14-13-21(29)17-22(30)18-25(31)32/h5-6,9,11-12,19,21-24,26,29-30H,1-2,7-8,10,13-18H2,3-4H3,(H,31,32)
InChIKeyISWLMBDANZANBW-UHFFFAOYSA-N
MW474.64 g/mol
LogP4.97
Rot. Bonds14

About 7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 18943866) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID18943866
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESC=CCC(CC)(CC=C)C(=O)OC1CCC=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21
InChIInChI=1S/C28H42O6/c1-5-15-28(7-3,16-6-2)27(33)34-24-10-8-9-20-12-11-19(4)23(26(20)24)14-13-21(29)17-22(30)18-25(31)32/h5-6,9,11-12,19,21-24,26,29-30H,1-2,7-8,10,13-18H2,3-4H3,(H,31,32)
InChIKeyISWLMBDANZANBW-UHFFFAOYSA-N
XLogP4.97
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 18943866) is 7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is C=CCC(CC)(CC=C)C(=O)OC1CCC=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21.
What is the InChIKey of 7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is ISWLMBDANZANBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6/c1-5-15-28(7-3,16-6-2)27(33)34-24-10-8-9-20-12-11-19(4)23(26(20)24)14-13-21(29)17-22(30)18-25(31)32/h5-6,9,11-12,19,21-24,26,29-30H,1-2,7-8,10,13-18H2,3-4H3,(H,31,32).
What are the key properties of 7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 474.64 g/mol, XLogP of 4.97, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 18943866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).