7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

C24H38O7 — CID 18943852

IUPAC7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC1C=CC2=CC(O)CC(OC(=O)CC(C)(C)C)C2C1CCC(O)CC(O)CC(=O)O
InChIInChI=1S/C24H38O7/c1-14-5-6-15-9-17(26)11-20(31-22(30)13-24(2,3)4)23(15)19(14)8-7-16(25)10-18(27)12-21(28)29/h5-6,9,14,16-20,23,25-27H,7-8,10-13H2,1-4H3,(H,28,29)
InChIKeyKTYVAVHJWQFZOH-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.83
Rot. Bonds9

About 7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 18943852) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is 7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID18943852
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC1C=CC2=CC(O)CC(OC(=O)CC(C)(C)C)C2C1CCC(O)CC(O)CC(=O)O
InChIInChI=1S/C24H38O7/c1-14-5-6-15-9-17(26)11-20(31-22(30)13-24(2,3)4)23(15)19(14)8-7-16(25)10-18(27)12-21(28)29/h5-6,9,14,16-20,23,25-27H,7-8,10-13H2,1-4H3,(H,28,29)
InChIKeyKTYVAVHJWQFZOH-UHFFFAOYSA-N
XLogP2.83
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 18943852) is 7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is CC1C=CC2=CC(O)CC(OC(=O)CC(C)(C)C)C2C1CCC(O)CC(O)CC(=O)O.
What is the InChIKey of 7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is KTYVAVHJWQFZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O7/c1-14-5-6-15-9-17(26)11-20(31-22(30)13-24(2,3)4)23(15)19(14)8-7-16(25)10-18(27)12-21(28)29/h5-6,9,14,16-20,23,25-27H,7-8,10-13H2,1-4H3,(H,28,29).
What are the key properties of 7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 438.56 g/mol, XLogP of 2.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(3,3-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 18943852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).