8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one

C24H26O8 — CID 167193030

IUPAC8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
SMILESCC1(C)c2cc(OC[C@@H](O)OCO)ccc2C(=O)c2c1oc1cc(OCCCO)ccc21
InChIInChI=1S/C24H26O8/c1-24(2)18-10-14(30-12-20(27)31-13-26)4-6-16(18)22(28)21-17-7-5-15(29-9-3-8-25)11-19(17)32-23(21)24/h4-7,10-11,20,25-27H,3,8-9,12-13H2,1-2H3/t20-/m0/s1
InChIKeyUIYZQAKIARGZRG-FQEVSTJZSA-N
MW442.46 g/mol
LogP2.73
Rot. Bonds9

About 8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one

8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one (PubChem CID 167193030) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is 8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one.

Molecular Properties

Compound Name8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
PubChem CID167193030
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
SMILESCC1(C)c2cc(OC[C@@H](O)OCO)ccc2C(=O)c2c1oc1cc(OCCCO)ccc21
InChIInChI=1S/C24H26O8/c1-24(2)18-10-14(30-12-20(27)31-13-26)4-6-16(18)22(28)21-17-7-5-15(29-9-3-8-25)11-19(17)32-23(21)24/h4-7,10-11,20,25-27H,3,8-9,12-13H2,1-2H3/t20-/m0/s1
InChIKeyUIYZQAKIARGZRG-FQEVSTJZSA-N
XLogP2.73
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one
CID 66835200
6,6-dimethyl-3-propan-2-yloxy-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one
CID 77194229
3-bromo-8-(2,3-dihydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 77194267
3-amino-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one
CID 70194668
3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one
CID 67150163
2,2-dimethyl-5-(2,3,4-trihydroxybutoxy)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one
CID 77194215
2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide
CID 121231527
8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 66835005
[8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl] trifluoromethanesulfonate
CID 87173516
8-[2-(diethylamino)ethoxy]-3-ethyl-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 66835239
8-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 66834956
8-[(2R)-2,3-dihydroxypropoxy]-1-fluoro-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
CID 66835137

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one?
The IUPAC name of 8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one (CID 167193030) is 8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one.
What is the SMILES notation for 8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one?
The canonical SMILES for 8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one is CC1(C)c2cc(OC[C@@H](O)OCO)ccc2C(=O)c2c1oc1cc(OCCCO)ccc21.
What is the InChIKey of 8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one?
The InChIKey is UIYZQAKIARGZRG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26O8/c1-24(2)18-10-14(30-12-20(27)31-13-26)4-6-16(18)22(28)21-17-7-5-15(29-9-3-8-25)11-19(17)32-23(21)24/h4-7,10-11,20,25-27H,3,8-9,12-13H2,1-2H3/t20-/m0/s1.
What are the key properties of 8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one?
8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one has a molecular weight of 442.46 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-hydroxy-2-(hydroxymethoxy)ethoxy]-3-(3-hydroxypropoxy)-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one is sourced from PubChem (CID 167193030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).