(1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione

C35H42O9 — CID 73345322

IUPAC(1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione
SMILESCOC1=C(CC=C(C)C)[C@]2(OC(=O)C3=C[C@]4(OC)C[C@H]5C(C)(C)OC(CC=C(C)C)(C4=O)[C@]35O2)C(=O)C2=C1C=CC(C)(C)O2
InChIInChI=1S/C35H42O9/c1-19(2)11-12-22-25(39-9)21-14-15-30(5,6)41-26(21)27(36)35(22)42-28(37)23-17-32(40-10)18-24-31(7,8)43-33(29(32)38,16-13-20(3)4)34(23,24)44-35/h11,13-15,17,24H,12,16,18H2,1-10H3/t24-,32-,33?,34-,35+/m0/s1
InChIKeyOJOANDFOHUOILN-YUTKUMPGSA-N
MW606.71 g/mol
LogP5.27
Rot. Bonds6

About (1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione

(1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione (PubChem CID 73345322) has the molecular formula C35H42O9 and a molecular weight of 606.71 g/mol. Its IUPAC name is (1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione.

Molecular Properties

Compound Name(1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione
PubChem CID73345322
Molecular FormulaC35H42O9
Molecular Weight606.71 g/mol
Exact Mass606.28
IUPAC Name(1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione
SMILESCOC1=C(CC=C(C)C)[C@]2(OC(=O)C3=C[C@]4(OC)C[C@H]5C(C)(C)OC(CC=C(C)C)(C4=O)[C@]35O2)C(=O)C2=C1C=CC(C)(C)O2
InChIInChI=1S/C35H42O9/c1-19(2)11-12-22-25(39-9)21-14-15-30(5,6)41-26(21)27(36)35(22)42-28(37)23-17-32(40-10)18-24-31(7,8)43-33(29(32)38,16-13-20(3)4)34(23,24)44-35/h11,13-15,17,24H,12,16,18H2,1-10H3/t24-,32-,33?,34-,35+/m0/s1
InChIKeyOJOANDFOHUOILN-YUTKUMPGSA-N
XLogP5.27
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione?
The IUPAC name of (1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione (CID 73345322) is (1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione.
What is the SMILES notation for (1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione?
The canonical SMILES for (1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione is COC1=C(CC=C(C)C)[C@]2(OC(=O)C3=C[C@]4(OC)C[C@H]5C(C)(C)OC(CC=C(C)C)(C4=O)[C@]35O2)C(=O)C2=C1C=CC(C)(C)O2.
What is the InChIKey of (1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione?
The InChIKey is OJOANDFOHUOILN-YUTKUMPGSA-N. The full InChI is InChI=1S/C35H42O9/c1-19(2)11-12-22-25(39-9)21-14-15-30(5,6)41-26(21)27(36)35(22)42-28(37)23-17-32(40-10)18-24-31(7,8)43-33(29(32)38,16-13-20(3)4)34(23,24)44-35/h11,13-15,17,24H,12,16,18H2,1-10H3/t24-,32-,33?,34-,35+/m0/s1.
What are the key properties of (1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione?
(1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione has a molecular weight of 606.71 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione is sourced from PubChem (CID 73345322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).