(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid

C15H22O5 — CID 132526754

IUPAC(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESC[C@@]1(O)C=C[C@H]2C[C@@H](C(=O)O)CC[C@@H]2[C@H]1C(=O)CCO
InChIInChI=1S/C15H22O5/c1-15(20)6-4-9-8-10(14(18)19)2-3-11(9)13(15)12(17)5-7-16/h4,6,9-11,13,16,20H,2-3,5,7-8H2,1H3,(H,18,19)/t9-,10-,11-,13-,15+/m0/s1
InChIKeyLANNQBKRPTYEAU-MAWRTODSSA-N
MW282.34 g/mol
LogP0.99
Rot. Bonds4

About (2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid

(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid (PubChem CID 132526754) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid
PubChem CID132526754
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESC[C@@]1(O)C=C[C@H]2C[C@@H](C(=O)O)CC[C@@H]2[C@H]1C(=O)CCO
InChIInChI=1S/C15H22O5/c1-15(20)6-4-9-8-10(14(18)19)2-3-11(9)13(15)12(17)5-7-16/h4,6,9-11,13,16,20H,2-3,5,7-8H2,1H3,(H,18,19)/t9-,10-,11-,13-,15+/m0/s1
InChIKeyLANNQBKRPTYEAU-MAWRTODSSA-N
XLogP0.99
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.99
H-Bond Donors ≤ 53
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 (2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of (2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid (CID 132526754) is (2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for (2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid is C[C@@]1(O)C=C[C@H]2C[C@@H](C(=O)O)CC[C@@H]2[C@H]1C(=O)CCO.
What is the InChIKey of (2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is LANNQBKRPTYEAU-MAWRTODSSA-N. The full InChI is InChI=1S/C15H22O5/c1-15(20)6-4-9-8-10(14(18)19)2-3-11(9)13(15)12(17)5-7-16/h4,6,9-11,13,16,20H,2-3,5,7-8H2,1H3,(H,18,19)/t9-,10-,11-,13-,15+/m0/s1.
What are the key properties of (2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid?
(2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,5R,6R,8aR)-6-hydroxy-5-(3-hydroxypropanoyl)-6-methyl-2,3,4,4a,5,8a-hexahydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 132526754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).