[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate

C29H38O6 — CID 22858842

IUPAC[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate
SMILESCC[C@@H](Oc1ccc(C)cc1)C(=O)OC1CCC=C2C=CC(C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIInChI=1S/C29H38O6/c1-4-25(33-22-12-8-18(2)9-13-22)29(32)35-26-7-5-6-20-11-10-19(3)24(28(20)26)15-14-23-16-21(30)17-27(31)34-23/h6,8-13,19,21,23-26,28,30H,4-5,7,14-17H2,1-3H3/t19?,21-,23-,24?,25-,26?,28?/m1/s1
InChIKeyZYVXSFXQDGBDGU-OHEAFPAKSA-N
MW482.62 g/mol
LogP5.07
Rot. Bonds8

About [8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate

[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate (PubChem CID 22858842) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is [8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Name[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate
PubChem CID22858842
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate
SMILESCC[C@@H](Oc1ccc(C)cc1)C(=O)OC1CCC=C2C=CC(C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIInChI=1S/C29H38O6/c1-4-25(33-22-12-8-18(2)9-13-22)29(32)35-26-7-5-6-20-11-10-19(3)24(28(20)26)15-14-23-16-21(30)17-27(31)34-23/h6,8-13,19,21,23-26,28,30H,4-5,7,14-17H2,1-3H3/t19?,21-,23-,24?,25-,26?,28?/m1/s1
InChIKeyZYVXSFXQDGBDGU-OHEAFPAKSA-N
XLogP5.07
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate?
The IUPAC name of [8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate (CID 22858842) is [8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate.
What is the SMILES notation for [8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate?
The canonical SMILES for [8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate is CC[C@@H](Oc1ccc(C)cc1)C(=O)OC1CCC=C2C=CC(C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C21.
What is the InChIKey of [8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate?
The InChIKey is ZYVXSFXQDGBDGU-OHEAFPAKSA-N. The full InChI is InChI=1S/C29H38O6/c1-4-25(33-22-12-8-18(2)9-13-22)29(32)35-26-7-5-6-20-11-10-19(3)24(28(20)26)15-14-23-16-21(30)17-27(31)34-23/h6,8-13,19,21,23-26,28,30H,4-5,7,14-17H2,1-3H3/t19?,21-,23-,24?,25-,26?,28?/m1/s1.
What are the key properties of [8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate?
[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate has a molecular weight of 482.62 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate is sourced from PubChem (CID 22858842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).