sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate

C18H27NaO5 — CID 23678668

IUPACsodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESC[C@H]1C(=O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C18H28O5.Na/c1-11-15(7-6-13(19)9-14(20)10-18(22)23)16-5-3-2-4-12(16)8-17(11)21;/h8,11,13-16,19-20H,2-7,9-10H2,1H3,(H,22,23);/q;+1/p-1/t11-,13-,14-,15+,16+;/m1./s1
InChIKeyXDRMSYCGZONCLK-CTLLHZBHSA-M
MW346.40 g/mol
LogP-2.03
Rot. Bonds7

About sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 23678668) has the molecular formula C18H27NaO5 and a molecular weight of 346.40 g/mol. Its IUPAC name is sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate
PubChem CID23678668
Molecular FormulaC18H27NaO5
Molecular Weight346.40 g/mol
Exact Mass346.18
IUPAC Namesodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESC[C@H]1C(=O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C18H28O5.Na/c1-11-15(7-6-13(19)9-14(20)10-18(22)23)16-5-3-2-4-12(16)8-17(11)21;/h8,11,13-16,19-20H,2-7,9-10H2,1H3,(H,22,23);/q;+1/p-1/t11-,13-,14-,15+,16+;/m1./s1
InChIKeyXDRMSYCGZONCLK-CTLLHZBHSA-M
XLogP-2.03
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate (CID 23678668) is sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate is C[C@H]1C(=O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is XDRMSYCGZONCLK-CTLLHZBHSA-M. The full InChI is InChI=1S/C18H28O5.Na/c1-11-15(7-6-13(19)9-14(20)10-18(22)23)16-5-3-2-4-12(16)8-17(11)21;/h8,11,13-16,19-20H,2-7,9-10H2,1H3,(H,22,23);/q;+1/p-1/t11-,13-,14-,15+,16+;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 346.40 g/mol, XLogP of -2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23678668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).