(3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid

C23H36O7 — CID 69249102

IUPAC(3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid
SMILESCCC(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CCCC[C@@H](O)C(O)C(=O)O)[C@H]21
InChIInChI=1S/C23H36O7/c1-4-13(2)23(29)30-19-12-16(24)11-15-10-9-14(3)17(20(15)19)7-5-6-8-18(25)21(26)22(27)28/h9-11,13-14,16-21,24-26H,4-8,12H2,1-3H3,(H,27,28)/t13?,14-,16+,17-,18+,19-,20-,21?/m0/s1
InChIKeyOFZCKXOYVMVPTL-MFRQLRTBSA-N
MW424.53 g/mol
LogP2.44
Rot. Bonds10

About (3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid

(3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid (PubChem CID 69249102) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is (3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid
PubChem CID69249102
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name(3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid
SMILESCCC(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CCCC[C@@H](O)C(O)C(=O)O)[C@H]21
InChIInChI=1S/C23H36O7/c1-4-13(2)23(29)30-19-12-16(24)11-15-10-9-14(3)17(20(15)19)7-5-6-8-18(25)21(26)22(27)28/h9-11,13-14,16-21,24-26H,4-8,12H2,1-3H3,(H,27,28)/t13?,14-,16+,17-,18+,19-,20-,21?/m0/s1
InChIKeyOFZCKXOYVMVPTL-MFRQLRTBSA-N
XLogP2.44
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid?
The IUPAC name of (3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid (CID 69249102) is (3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid.
What is the SMILES notation for (3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid?
The canonical SMILES for (3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid is CCC(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CCCC[C@@H](O)C(O)C(=O)O)[C@H]21.
What is the InChIKey of (3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid?
The InChIKey is OFZCKXOYVMVPTL-MFRQLRTBSA-N. The full InChI is InChI=1S/C23H36O7/c1-4-13(2)23(29)30-19-12-16(24)11-15-10-9-14(3)17(20(15)19)7-5-6-8-18(25)21(26)22(27)28/h9-11,13-14,16-21,24-26H,4-8,12H2,1-3H3,(H,27,28)/t13?,14-,16+,17-,18+,19-,20-,21?/m0/s1.
What are the key properties of (3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid?
(3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid has a molecular weight of 424.53 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid is sourced from PubChem (CID 69249102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).