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

C20H27ClO7 — CID 163047909

IUPAC1-(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
SMILESCC1CC(O)C2(CO)C(CCC(=O)C2(O)CCl)C12CC(c1ccoc1)OC2O
InChIInChI=1S/C20H27ClO7/c1-11-6-16(24)19(10-22)14(2-3-15(23)20(19,26)9-21)18(11)7-13(28-17(18)25)12-4-5-27-8-12/h4-5,8,11,13-14,16-17,22,24-26H,2-3,6-7,9-10H2,1H3
InChIKeyBANUAIXXNPGYQT-UHFFFAOYSA-N
MW414.88 g/mol
LogP1.37
Rot. Bonds3

About 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

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 (PubChem CID 163047909) has the molecular formula C20H27ClO7 and a molecular weight of 414.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID163047909
Molecular FormulaC20H27ClO7
Molecular Weight414.88 g/mol
Exact Mass414.14
IUPAC Name1-(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
SMILESCC1CC(O)C2(CO)C(CCC(=O)C2(O)CCl)C12CC(c1ccoc1)OC2O
InChIInChI=1S/C20H27ClO7/c1-11-6-16(24)19(10-22)14(2-3-15(23)20(19,26)9-21)18(11)7-13(28-17(18)25)12-4-5-27-8-12/h4-5,8,11,13-14,16-17,22,24-26H,2-3,6-7,9-10H2,1H3
InChIKeyBANUAIXXNPGYQT-UHFFFAOYSA-N
XLogP1.37
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
6-(furan-3-yl)-13-hydroxy-13-(hydroxymethyl)-16-methyl-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecan-14-one
CID 162926098
[(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
[(2R,2'S,3R,4R,4aS,5'S,7R,8R,8aS)-5'-(furan-3-yl)-2',7,8-trihydroxy-3,8,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2-yl] acetate
CID 163002693
(2aR,4S,5'S,5aS,6S,7S,9R,9aR)-5'-(furan-3-yl)-4,9-dihydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one
CID 163021247
(1S,4R,5'R,8R,9R,10R,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-2',3-dione
CID 162992215
CID 163043055
CID 163043055
5'-(furan-3-yl)-2-hydroxy-11-(hydroxymethyl)-4-methylspiro[9-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,3'-oxolane]-2'-one
CID 163095198
(1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one
CID 10735323
(3R,4R,4aS,5'R,7R,8R,8aR)-5'-(furan-3-yl)-3,4,8a-trihydroxy-4,4a,7-trimethylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-2'-one
CID 162852044
CID 163093052
CID 163093052
(2S,4aS,6aS,7R,8S,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one
CID 163036741

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(O)C2(CO)C(CCC(=O)C2(O)CCl)C12CC(c1ccoc1)OC2O.
What is the InChIKey of 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?
The InChIKey is BANUAIXXNPGYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClO7/c1-11-6-16(24)19(10-22)14(2-3-15(23)20(19,26)9-21)18(11)7-13(28-17(18)25)12-4-5-27-8-12/h4-5,8,11,13-14,16-17,22,24-26H,2-3,6-7,9-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 414.88 g/mol, XLogP of 1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163047909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).