(2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one

C45H58O9 — CID 143436839

IUPAC(2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one
SMILESCC.CC(C)=CCOc1c2c(cc3occc13)OC(=O)CC=C2.CCCC1O[C@]2(C=Cc3ccc(OC/C=C(\C)CCC4OC4(C)C)cc3O2)OC1(C)C
InChIInChI=1S/C26H36O5.C17H16O4.C2H6/c1-7-8-22-25(5,6)31-26(30-22)15-13-19-10-11-20(17-21(19)28-26)27-16-14-18(2)9-12-23-24(3,4)29-23;1-11(2)6-8-20-17-12-4-3-5-16(18)21-15(12)10-14-13(17)7-9-19-14;1-2/h10-11,13-15,17,22-23H,7-9,12,16H2,1-6H3;3-4,6-7,9-10H,5,8H2,1-2H3;1-2H3/b18-14+;;/t22?,23?,26-;;/m1../s1
InChIKeyFTIQRHDUFPPWMD-ZXWGDNCPSA-N
MW742.95 g/mol
LogP11.15
Rot. Bonds11

About (2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one

(2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one (PubChem CID 143436839) has the molecular formula C45H58O9 and a molecular weight of 742.95 g/mol. Its IUPAC name is (2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one.

Molecular Properties

Compound Name(2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one
PubChem CID143436839
Molecular FormulaC45H58O9
Molecular Weight742.95 g/mol
Exact Mass742.41
IUPAC Name(2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one
SMILESCC.CC(C)=CCOc1c2c(cc3occc13)OC(=O)CC=C2.CCCC1O[C@]2(C=Cc3ccc(OC/C=C(\C)CCC4OC4(C)C)cc3O2)OC1(C)C
InChIInChI=1S/C26H36O5.C17H16O4.C2H6/c1-7-8-22-25(5,6)31-26(30-22)15-13-19-10-11-20(17-21(19)28-26)27-16-14-18(2)9-12-23-24(3,4)29-23;1-11(2)6-8-20-17-12-4-3-5-16(18)21-15(12)10-14-13(17)7-9-19-14;1-2/h10-11,13-15,17,22-23H,7-9,12,16H2,1-6H3;3-4,6-7,9-10H,5,8H2,1-2H3;1-2H3/b18-14+;;/t22?,23?,26-;;/m1../s1
InChIKeyFTIQRHDUFPPWMD-ZXWGDNCPSA-N
XLogP11.15
TPSA98.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.95
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one with MolForge

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Related Compounds

4-[(E)-5-[(2S,4R)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one
CID 59959324
4-[5-[(2R,4R)-7'-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]-3-methylpent-2-enoxy]benzo[f][1]benzofuran-7-ol
CID 91077163
4-[(E)-5-[(2R)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,2'-chromene]-4-yl]-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one
CID 59877604
7-[(E)-5-[(2S,4R)-4'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one
CID 59959320
(2R)-4,4,7'-trimethyl-5-[(E)-3-methyl-5-(7-methylidenefuro[3,2-g]chromen-4-yl)oxypent-3-enyl]spiro[1,3-dioxolane-2,2'-chromene]
CID 143436878
7-[[(E)-5-[4'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enyl]amino]chromen-2-one
CID 143436879
7'-methoxy-4,4-dimethyl-5-(3-methyl-5-phenylmethoxypent-3-enyl)spiro[1,3-dioxolane-2,2'-chromene]
CID 54315328
7-[5-[5'-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,2'-7,8-dihydro-6H-cyclopenta[g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one
CID 72628665
4-[(E)-5-[(2S,4R)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,2'-3,4-dihydrochromene]-4-yl]-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one
CID 89197334
7-[(E)-5-[4'-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-5,6-didehydrofuro[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one
CID 163896787
4-[(E)-5-[(5R)-8-[1-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]ethyl]-7-[(E)-3H-furan-2-ylidenemethyl]-3,3-dimethyl-1,4,6-trioxaspiro[4.5]deca-7,9-dien-2-yl]-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one;ethane
CID 143436863
7-[(E)-5-[5'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one
CID 58662800

Frequently Asked Questions

What is the IUPAC name of (2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one?
The IUPAC name of (2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one (CID 143436839) is (2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one.
What is the SMILES notation for (2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one?
The canonical SMILES for (2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one is CC.CC(C)=CCOc1c2c(cc3occc13)OC(=O)CC=C2.CCCC1O[C@]2(C=Cc3ccc(OC/C=C(\C)CCC4OC4(C)C)cc3O2)OC1(C)C.
What is the InChIKey of (2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one?
The InChIKey is FTIQRHDUFPPWMD-ZXWGDNCPSA-N. The full InChI is InChI=1S/C26H36O5.C17H16O4.C2H6/c1-7-8-22-25(5,6)31-26(30-22)15-13-19-10-11-20(17-21(19)28-26)27-16-14-18(2)9-12-23-24(3,4)29-23;1-11(2)6-8-20-17-12-4-3-5-16(18)21-15(12)10-14-13(17)7-9-19-14;1-2/h10-11,13-15,17,22-23H,7-9,12,16H2,1-6H3;3-4,6-7,9-10H,5,8H2,1-2H3;1-2H3/b18-14+;;/t22?,23?,26-;;/m1../s1.
What are the key properties of (2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one?
(2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one has a molecular weight of 742.95 g/mol, XLogP of 11.15, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,4-dimethyl-5-propylspiro[1,3-dioxolane-2,2'-chromene];ethane;4-(3-methylbut-2-enoxy)-7H-furo[3,2-h][1]benzoxepin-8-one is sourced from PubChem (CID 143436839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).