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

C24H38O6 — CID 71170677

IUPAC[(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(C)=O)[C@H]21
InChIInChI=1S/C24H38O6/c1-5-14(2)24(29)30-22-13-20(28)11-17-7-6-15(3)21(23(17)22)9-8-18(26)12-19(27)10-16(4)25/h6-7,11,14-15,18-23,26-28H,5,8-10,12-13H2,1-4H3/t14-,15-,18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyZUXSMHAAFWEASR-HQPJTNEGSA-N
MW422.56 g/mol
LogP2.94
Rot. Bonds10

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

[(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 71170677) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID71170677
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(C)=O)[C@H]21
InChIInChI=1S/C24H38O6/c1-5-14(2)24(29)30-22-13-20(28)11-17-7-6-15(3)21(23(17)22)9-8-18(26)12-19(27)10-16(4)25/h6-7,11,14-15,18-23,26-28H,5,8-10,12-13H2,1-4H3/t14-,15-,18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyZUXSMHAAFWEASR-HQPJTNEGSA-N
XLogP2.94
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 71170677) is [(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(C)=O)[C@H]21.
What is the InChIKey of [(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is ZUXSMHAAFWEASR-HQPJTNEGSA-N. The full InChI is InChI=1S/C24H38O6/c1-5-14(2)24(29)30-22-13-20(28)11-17-7-6-15(3)21(23(17)22)9-8-18(26)12-19(27)10-16(4)25/h6-7,11,14-15,18-23,26-28H,5,8-10,12-13H2,1-4H3/t14-,15-,18-,19+,20+,21-,22-,23-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 422.56 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxy-7-oxooctyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 71170677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).