(1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C20H28O5 — CID 14806205

IUPAC(1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCC1=CC(O)OC1=O
InChIInChI=1S/C20H28O5/c1-12-5-8-15-19(2,9-4-10-20(15,3)18(23)24)14(12)7-6-13-11-16(21)25-17(13)22/h11,14-16,21H,1,4-10H2,2-3H3,(H,23,24)/t14-,15+,16?,19+,20-/m0/s1
InChIKeyCKMAUJLOUQNVRZ-QSHLRHACSA-N
MW348.44 g/mol
LogP3.43
Rot. Bonds4

About (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

(1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 14806205) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID14806205
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCC1=CC(O)OC1=O
InChIInChI=1S/C20H28O5/c1-12-5-8-15-19(2,9-4-10-20(15,3)18(23)24)14(12)7-6-13-11-16(21)25-17(13)22/h11,14-16,21H,1,4-10H2,2-3H3,(H,23,24)/t14-,15+,16?,19+,20-/m0/s1
InChIKeyCKMAUJLOUQNVRZ-QSHLRHACSA-N
XLogP3.43
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 14806205) is (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCC1=CC(O)OC1=O.
What is the InChIKey of (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is CKMAUJLOUQNVRZ-QSHLRHACSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-5-8-15-19(2,9-4-10-20(15,3)18(23)24)14(12)7-6-13-11-16(21)25-17(13)22/h11,14-16,21H,1,4-10H2,2-3H3,(H,23,24)/t14-,15+,16?,19+,20-/m0/s1.
What are the key properties of (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
(1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,5S,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 14806205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).