5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one

C24H34O6 — CID 10251457

IUPAC5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one
SMILESCOc1cc(OC)c2c(c1)C(CCCCCC[C@H]1CCC3(CCC(C)O3)O1)OC2=O
InChIInChI=1S/C24H34O6/c1-16-10-12-24(29-16)13-11-17(30-24)8-6-4-5-7-9-20-19-14-18(26-2)15-21(27-3)22(19)23(25)28-20/h14-17,20H,4-13H2,1-3H3/t16?,17-,20?,24?/m0/s1
InChIKeyMDVWGBKYBVEXHU-JCGSGIEUSA-N
MW418.53 g/mol
LogP5.33
Rot. Bonds9

About 5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one

5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one (PubChem CID 10251457) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is 5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one
PubChem CID10251457
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one
SMILESCOc1cc(OC)c2c(c1)C(CCCCCC[C@H]1CCC3(CCC(C)O3)O1)OC2=O
InChIInChI=1S/C24H34O6/c1-16-10-12-24(29-16)13-11-17(30-24)8-6-4-5-7-9-20-19-14-18(26-2)15-21(27-3)22(19)23(25)28-20/h14-17,20H,4-13H2,1-3H3/t16?,17-,20?,24?/m0/s1
InChIKeyMDVWGBKYBVEXHU-JCGSGIEUSA-N
XLogP5.33
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5,7-dimethoxy-3-[5-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
CID 44576603
7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-[(2-methylpropan-2-yl)oxy]-3H-2-benzofuran-1-one
CID 139691292
7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one
CID 139691268
(3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
CID 58535226
3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 134864934
3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal
CID 11379691
4,6-dimethoxy-1-[8-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]octyl]-3H-indol-2-one
CID 90665363
3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 139691285
5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
CID 139747386
1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one
CID 24811781
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one
CID 162933002

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one (CID 10251457) is 5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one is COc1cc(OC)c2c(c1)C(CCCCCC[C@H]1CCC3(CCC(C)O3)O1)OC2=O.
What is the InChIKey of 5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one?
The InChIKey is MDVWGBKYBVEXHU-JCGSGIEUSA-N. The full InChI is InChI=1S/C24H34O6/c1-16-10-12-24(29-16)13-11-17(30-24)8-6-4-5-7-9-20-19-14-18(26-2)15-21(27-3)22(19)23(25)28-20/h14-17,20H,4-13H2,1-3H3/t16?,17-,20?,24?/m0/s1.
What are the key properties of 5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one?
5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one has a molecular weight of 418.53 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 10251457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).