3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid

C18H28O5 — CID 162984407

IUPAC3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid
SMILESCC(C)[C@@]1(O)CC[C@@H](C)[C@@H]2CCC(COC(=O)CC(=O)O)=C[C@@H]21
InChIInChI=1S/C18H28O5/c1-11(2)18(22)7-6-12(3)14-5-4-13(8-15(14)18)10-23-17(21)9-16(19)20/h8,11-12,14-15,22H,4-7,9-10H2,1-3H3,(H,19,20)/t12-,14+,15+,18+/m1/s1
InChIKeySAXZVTNJSXEHAJ-FHIHXZLISA-N
MW324.42 g/mol
LogP2.77
Rot. Bonds5

About 3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid

3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162984407) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID162984407
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid
SMILESCC(C)[C@@]1(O)CC[C@@H](C)[C@@H]2CCC(COC(=O)CC(=O)O)=C[C@@H]21
InChIInChI=1S/C18H28O5/c1-11(2)18(22)7-6-12(3)14-5-4-13(8-15(14)18)10-23-17(21)9-16(19)20/h8,11-12,14-15,22H,4-7,9-10H2,1-3H3,(H,19,20)/t12-,14+,15+,18+/m1/s1
InChIKeySAXZVTNJSXEHAJ-FHIHXZLISA-N
XLogP2.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid (CID 162984407) is 3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid is CC(C)[C@@]1(O)CC[C@@H](C)[C@@H]2CCC(COC(=O)CC(=O)O)=C[C@@H]21.
What is the InChIKey of 3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is SAXZVTNJSXEHAJ-FHIHXZLISA-N. The full InChI is InChI=1S/C18H28O5/c1-11(2)18(22)7-6-12(3)14-5-4-13(8-15(14)18)10-23-17(21)9-16(19)20/h8,11-12,14-15,22H,4-7,9-10H2,1-3H3,(H,19,20)/t12-,14+,15+,18+/m1/s1.
What are the key properties of 3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid?
3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 324.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162984407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).