9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one

C33H30O10 — CID 11017376

IUPAC9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one
SMILESCOc1c2ccoc2c(OC[C@H]2O[C@@]3(C=Cc4cc5ccoc5c(OCC=C(C)C)c4O3)OC2(C)C)c2oc(=O)ccc12
InChIInChI=1S/C33H30O10/c1-18(2)9-13-38-30-25-20(10-14-36-25)16-19-8-12-33(42-26(19)30)41-23(32(3,4)43-33)17-39-31-28-22(11-15-37-28)27(35-5)21-6-7-24(34)40-29(21)31/h6-12,14-16,23H,13,17H2,1-5H3/t23-,33-/m1/s1
InChIKeyHCKXEUGWKJVWHW-PVAZPRTOSA-N
MW586.59 g/mol
LogP6.97
Rot. Bonds7

About 9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one

9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one (PubChem CID 11017376) has the molecular formula C33H30O10 and a molecular weight of 586.59 g/mol. Its IUPAC name is 9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one
PubChem CID11017376
Molecular FormulaC33H30O10
Molecular Weight586.59 g/mol
Exact Mass586.18
IUPAC Name9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one
SMILESCOc1c2ccoc2c(OC[C@H]2O[C@@]3(C=Cc4cc5ccoc5c(OCC=C(C)C)c4O3)OC2(C)C)c2oc(=O)ccc12
InChIInChI=1S/C33H30O10/c1-18(2)9-13-38-30-25-20(10-14-36-25)16-19-8-12-33(42-26(19)30)41-23(32(3,4)43-33)17-39-31-28-22(11-15-37-28)27(35-5)21-6-7-24(34)40-29(21)31/h6-12,14-16,23H,13,17H2,1-5H3/t23-,33-/m1/s1
InChIKeyHCKXEUGWKJVWHW-PVAZPRTOSA-N
XLogP6.97
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one?
The IUPAC name of 9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one (CID 11017376) is 9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one?
The canonical SMILES for 9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one is COc1c2ccoc2c(OC[C@H]2O[C@@]3(C=Cc4cc5ccoc5c(OCC=C(C)C)c4O3)OC2(C)C)c2oc(=O)ccc12.
What is the InChIKey of 9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one?
The InChIKey is HCKXEUGWKJVWHW-PVAZPRTOSA-N. The full InChI is InChI=1S/C33H30O10/c1-18(2)9-13-38-30-25-20(10-14-36-25)16-19-8-12-33(42-26(19)30)41-23(32(3,4)43-33)17-39-31-28-22(11-15-37-28)27(35-5)21-6-7-24(34)40-29(21)31/h6-12,14-16,23H,13,17H2,1-5H3/t23-,33-/m1/s1.
What are the key properties of 9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one?
9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one has a molecular weight of 586.59 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 11017376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).