sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

C18H29NaO5 — CID 23695975

IUPACsodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESC[C@@H]1[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]2CCCCC2=C[C@H]1O.[Na+]
InChIInChI=1S/C18H30O5.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;/h8,11,13-17,19-21H,2-7,9-10H2,1H3,(H,22,23);/q;+1/p-1/t11-,13-,14-,15+,16+,17-;/m1./s1
InChIKeyXBTWFFUSHWXAQH-WZLXKUJHSA-M
MW348.42 g/mol
LogP-2.23
Rot. Bonds7

About sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 23695975) has the molecular formula C18H29NaO5 and a molecular weight of 348.42 g/mol. Its IUPAC name is sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
PubChem CID23695975
Molecular FormulaC18H29NaO5
Molecular Weight348.42 g/mol
Exact Mass348.19
IUPAC Namesodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESC[C@@H]1[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]2CCCCC2=C[C@H]1O.[Na+]
InChIInChI=1S/C18H30O5.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;/h8,11,13-17,19-21H,2-7,9-10H2,1H3,(H,22,23);/q;+1/p-1/t11-,13-,14-,15+,16+,17-;/m1./s1
InChIKeyXBTWFFUSHWXAQH-WZLXKUJHSA-M
XLogP-2.23
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 5-2.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-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,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (CID 23695975) is sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is C[C@@H]1[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]2CCCCC2=C[C@H]1O.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is XBTWFFUSHWXAQH-WZLXKUJHSA-M. The full InChI is InChI=1S/C18H30O5.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;/h8,11,13-17,19-21H,2-7,9-10H2,1H3,(H,22,23);/q;+1/p-1/t11-,13-,14-,15+,16+,17-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 348.42 g/mol, XLogP of -2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23695975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).