(1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone

C34H40O9 — CID 73355967

IUPAC(1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone
SMILESCO[C@@]12C=C3C(=O)O[C@]4(O[C@]35[C@@H](C1)C(C)(C)OC5(CC=C(C)C)C2=O)C(=O)C1=C(C=CC(C)(C)O1)C(=O)C4CC=C(C)C
InChIInChI=1S/C34H40O9/c1-18(2)10-11-21-24(35)20-13-14-29(5,6)40-25(20)26(36)34(21)41-27(37)22-16-31(39-9)17-23-30(7,8)42-32(28(31)38,15-12-19(3)4)33(22,23)43-34/h10,12-14,16,21,23H,11,15,17H2,1-9H3/t21?,23-,31-,32?,33-,34+/m0/s1
InChIKeyHPXYRFJVBIOJKL-XVUCNPDJSA-N
MW592.69 g/mol
LogP4.56
Rot. Bonds5

About (1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone

(1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone (PubChem CID 73355967) has the molecular formula C34H40O9 and a molecular weight of 592.69 g/mol. Its IUPAC name is (1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone.

Molecular Properties

Compound Name(1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone
PubChem CID73355967
Molecular FormulaC34H40O9
Molecular Weight592.69 g/mol
Exact Mass592.27
IUPAC Name(1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone
SMILESCO[C@@]12C=C3C(=O)O[C@]4(O[C@]35[C@@H](C1)C(C)(C)OC5(CC=C(C)C)C2=O)C(=O)C1=C(C=CC(C)(C)O1)C(=O)C4CC=C(C)C
InChIInChI=1S/C34H40O9/c1-18(2)10-11-21-24(35)20-13-14-29(5,6)40-25(20)26(36)34(21)41-27(37)22-16-31(39-9)17-23-30(7,8)42-32(28(31)38,15-12-19(3)4)33(22,23)43-34/h10,12-14,16,21,23H,11,15,17H2,1-9H3/t21?,23-,31-,32?,33-,34+/m0/s1
InChIKeyHPXYRFJVBIOJKL-XVUCNPDJSA-N
XLogP4.56
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 54.56
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)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone?
The IUPAC name of (1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone (CID 73355967) is (1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone.
What is the SMILES notation for (1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone?
The canonical SMILES for (1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone is CO[C@@]12C=C3C(=O)O[C@]4(O[C@]35[C@@H](C1)C(C)(C)OC5(CC=C(C)C)C2=O)C(=O)C1=C(C=CC(C)(C)O1)C(=O)C4CC=C(C)C.
What is the InChIKey of (1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone?
The InChIKey is HPXYRFJVBIOJKL-XVUCNPDJSA-N. The full InChI is InChI=1S/C34H40O9/c1-18(2)10-11-21-24(35)20-13-14-29(5,6)40-25(20)26(36)34(21)41-27(37)22-16-31(39-9)17-23-30(7,8)42-32(28(31)38,15-12-19(3)4)33(22,23)43-34/h10,12-14,16,21,23H,11,15,17H2,1-9H3/t21?,23-,31-,32?,33-,34+/m0/s1.
What are the key properties of (1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone?
(1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone has a molecular weight of 592.69 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,9R)-9-methoxy-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'-6H-chromene]-5',6,8',10-tetrone is sourced from PubChem (CID 73355967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).