[(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate

C22H25ClO9 — CID 162937875

IUPAC[(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC(=O)[C@]2(O)CCl
InChIInChI=1S/C22H25ClO9/c1-11-17(26)18(27)21(10-31-12(2)24)15(3-4-16(25)22(21,29)9-23)20(11)7-14(32-19(20)28)13-5-6-30-8-13/h5-6,8,11,14-15,17,26,29H,3-4,7,9-10H2,1-2H3/t11-,14+,15-,17-,20-,21+,22-/m1/s1
InChIKeyMOTQKGQROGKJJP-ZNDGPWFTSA-N
MW468.89 g/mol
LogP1.33
Rot. Bonds4

About [(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate

[(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate (PubChem CID 162937875) has the molecular formula C22H25ClO9 and a molecular weight of 468.89 g/mol. Its IUPAC name is [(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate.

Molecular Properties

Compound Name[(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate
PubChem CID162937875
Molecular FormulaC22H25ClO9
Molecular Weight468.89 g/mol
Exact Mass468.12
IUPAC Name[(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC(=O)[C@]2(O)CCl
InChIInChI=1S/C22H25ClO9/c1-11-17(26)18(27)21(10-31-12(2)24)15(3-4-16(25)22(21,29)9-23)20(11)7-14(32-19(20)28)13-5-6-30-8-13/h5-6,8,11,14-15,17,26,29H,3-4,7,9-10H2,1-2H3/t11-,14+,15-,17-,20-,21+,22-/m1/s1
InChIKeyMOTQKGQROGKJJP-ZNDGPWFTSA-N
XLogP1.33
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate with MolForge

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Related Compounds

(2R,3S,4R,4aS,5'S,8S,8aS)-8-(chloromethyl)-5'-(furan-3-yl)-2,8-dihydroxy-8a-(hydroxymethyl)-3-methylspiro[3,4a,5,6-tetrahydro-2H-naphthalene-4,3'-oxolane]-1,2',7-trione
CID 163029132
CID 162960872
CID 162960872
CID 11145571
CID 11145571
CID 85209523
CID 85209523
1-(chloromethyl)-5'-(furan-3-yl)-1,2',8-trihydroxy-8a-(hydroxymethyl)-6-methylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2-one
CID 163047909
[(1R,3S,4S,4aS,5'R,8aS)-5'-(furan-3-yl)-8,8a-bis(hydroxymethyl)-3-methyl-2'-oxospiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-1-yl] acetate
CID 162809187
dimethyl (1S,2R,4aR,5S,5'R,6S,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 162992763
5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 13120896
(3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 162846544
[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 162902846
CID 102056498
CID 102056498
dimethyl 5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 74135932

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate?
The IUPAC name of [(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate (CID 162937875) is [(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate.
What is the SMILES notation for [(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate?
The canonical SMILES for [(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate is CC(=O)OC[C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC(=O)[C@]2(O)CCl.
What is the InChIKey of [(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate?
The InChIKey is MOTQKGQROGKJJP-ZNDGPWFTSA-N. The full InChI is InChI=1S/C22H25ClO9/c1-11-17(26)18(27)21(10-31-12(2)24)15(3-4-16(25)22(21,29)9-23)20(11)7-14(32-19(20)28)13-5-6-30-8-13/h5-6,8,11,14-15,17,26,29H,3-4,7,9-10H2,1-2H3/t11-,14+,15-,17-,20-,21+,22-/m1/s1.
What are the key properties of [(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate?
[(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate has a molecular weight of 468.89 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate is sourced from PubChem (CID 162937875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).