[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate

C24H38O5 — CID 139587615

IUPAC[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate
SMILESCC1CC2C=CC(C)C(CCC3CC(O)CC(=O)O3)C2(C)C(OC(=O)C(C)C)C1
InChIInChI=1S/C24H38O5/c1-14(2)23(27)29-21-11-15(3)10-17-7-6-16(4)20(24(17,21)5)9-8-19-12-18(25)13-22(26)28-19/h6-7,14-21,25H,8-13H2,1-5H3
InChIKeySNZFZCATEUKWED-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.28
Rot. Bonds5

About [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate

[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate (PubChem CID 139587615) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate
PubChem CID139587615
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate
SMILESCC1CC2C=CC(C)C(CCC3CC(O)CC(=O)O3)C2(C)C(OC(=O)C(C)C)C1
InChIInChI=1S/C24H38O5/c1-14(2)23(27)29-21-11-15(3)10-17-7-6-16(4)20(24(17,21)5)9-8-19-12-18(25)13-22(26)28-19/h6-7,14-21,25H,8-13H2,1-5H3
InChIKeySNZFZCATEUKWED-UHFFFAOYSA-N
XLogP4.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate?
The IUPAC name of [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate (CID 139587615) is [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate.
What is the SMILES notation for [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate?
The canonical SMILES for [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate is CC1CC2C=CC(C)C(CCC3CC(O)CC(=O)O3)C2(C)C(OC(=O)C(C)C)C1.
What is the InChIKey of [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate?
The InChIKey is SNZFZCATEUKWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-14(2)23(27)29-21-11-15(3)10-17-7-6-16(4)20(24(17,21)5)9-8-19-12-18(25)13-22(26)28-19/h6-7,14-21,25H,8-13H2,1-5H3.
What are the key properties of [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate?
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate has a molecular weight of 406.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate is sourced from PubChem (CID 139587615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).