sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate

C20H33NaO6 — CID 23687889

IUPACsodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
SMILESC[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CCC(CO)(CC(=O)[O-])O2.[Na+]
InChIInChI=1S/C20H34O6.Na/c1-13-4-5-14-17(2,11-21)15(23)6-7-18(14,3)20(13)9-8-19(12-22,26-20)10-16(24)25;/h13-15,21-23H,4-12H2,1-3H3,(H,24,25);/q;+1/p-1/t13-,14?,15+,17+,18+,19?,20-;/m1./s1
InChIKeyROHGYWMKINVDIW-BKDSATPESA-M
MW392.47 g/mol
LogP-2.38
Rot. Bonds4

About sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate

sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate (PubChem CID 23687889) has the molecular formula C20H33NaO6 and a molecular weight of 392.47 g/mol. Its IUPAC name is sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
PubChem CID23687889
Molecular FormulaC20H33NaO6
Molecular Weight392.47 g/mol
Exact Mass392.22
IUPAC Namesodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
SMILESC[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CCC(CO)(CC(=O)[O-])O2.[Na+]
InChIInChI=1S/C20H34O6.Na/c1-13-4-5-14-17(2,11-21)15(23)6-7-18(14,3)20(13)9-8-19(12-22,26-20)10-16(24)25;/h13-15,21-23H,4-12H2,1-3H3,(H,24,25);/q;+1/p-1/t13-,14?,15+,17+,18+,19?,20-;/m1./s1
InChIKeyROHGYWMKINVDIW-BKDSATPESA-M
XLogP-2.38
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 5-2.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate with MolForge

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Related Compounds

2-[(2'S,3S,4S,4aR,7R,8R,8aR)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 92506143
(1R,2S,4aS,5R,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol;hydrate
CID 139291847
(1R,2S,4aS,5R,5'S,6R,8aR)-1,5'-bis(hydroxymethyl)-1,4a,5',6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
CID 7269626
2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
CID 14653517
2-[2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol
CID 3716021
2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate
CID 3772177
2-[(2'S,4aR,6aS,7R,8R,10aR,10bR)-2'-(hydroxymethyl)-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethanol
CID 124827837
2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate
CID 3832056
2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate
CID 99658941
(1'R,2'S,4'aS,8'aS)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-ol
CID 10516210
2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate
CID 99670569
[(2'S,4aR,6aS,7R,8R,10aS,10bS)-2',3,3,6a,8,10b-hexamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]methanol
CID 7112170

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
The IUPAC name of sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate (CID 23687889) is sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate.
What is the SMILES notation for sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
The canonical SMILES for sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate is C[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CCC(CO)(CC(=O)[O-])O2.[Na+].
What is the InChIKey of sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
The InChIKey is ROHGYWMKINVDIW-BKDSATPESA-M. The full InChI is InChI=1S/C20H34O6.Na/c1-13-4-5-14-17(2,11-21)15(23)6-7-18(14,3)20(13)9-8-19(12-22,26-20)10-16(24)25;/h13-15,21-23H,4-12H2,1-3H3,(H,24,25);/q;+1/p-1/t13-,14?,15+,17+,18+,19?,20-;/m1./s1.
What are the key properties of sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate has a molecular weight of 392.47 g/mol, XLogP of -2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate is sourced from PubChem (CID 23687889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).