(4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid

C15H22O3 — CID 162656392

IUPAC(4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
SMILESC=C(CO)[C@H]1CC[C@H](C)[C@H]2CCC(C(=O)O)=C[C@H]21
InChIInChI=1S/C15H22O3/c1-9-3-5-13(10(2)8-16)14-7-11(15(17)18)4-6-12(9)14/h7,9,12-14,16H,2-6,8H2,1H3,(H,17,18)/t9-,12+,13+,14+/m0/s1
InChIKeyJSCXVSJJZJIGJC-KQURDKLPSA-N
MW250.34 g/mol
LogP2.62
Rot. Bonds3

About (4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid

(4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid (PubChem CID 162656392) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
PubChem CID162656392
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
SMILESC=C(CO)[C@H]1CC[C@H](C)[C@H]2CCC(C(=O)O)=C[C@H]21
InChIInChI=1S/C15H22O3/c1-9-3-5-13(10(2)8-16)14-7-11(15(17)18)4-6-12(9)14/h7,9,12-14,16H,2-6,8H2,1H3,(H,17,18)/t9-,12+,13+,14+/m0/s1
InChIKeyJSCXVSJJZJIGJC-KQURDKLPSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid?
The IUPAC name of (4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid (CID 162656392) is (4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid is C=C(CO)[C@H]1CC[C@H](C)[C@H]2CCC(C(=O)O)=C[C@H]21.
What is the InChIKey of (4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid?
The InChIKey is JSCXVSJJZJIGJC-KQURDKLPSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-3-5-13(10(2)8-16)14-7-11(15(17)18)4-6-12(9)14/h7,9,12-14,16H,2-6,8H2,1H3,(H,17,18)/t9-,12+,13+,14+/m0/s1.
What are the key properties of (4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid?
(4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 162656392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).