(1S,2S,4S,6'R,9R,11R)-9-hydroxy-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

C33H38O9 — CID 10603291

IUPAC(1S,2S,4S,6'R,9R,11R)-9-hydroxy-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
SMILESCC(C)=CC[C@@H]1C(=O)C2=C(OC(C)(C)C=C2)C(=O)[C@@]12OC(=O)C1=C[C@]3(O)C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@@]14O2
InChIInChI=1S/C33H38O9/c1-17(2)9-10-20-23(34)19-12-13-28(5,6)39-24(19)25(35)33(20)40-26(36)21-15-30(38)16-22-29(7,8)41-31(27(30)37,14-11-18(3)4)32(21,22)42-33/h9,11-13,15,20,22,38H,10,14,16H2,1-8H3/t20-,22+,30+,31+,32-,33-/m1/s1
InChIKeyDZXPHWBIDWFQQH-STCKYDSLSA-N
MW578.66 g/mol
LogP3.90
Rot. Bonds4

About (1S,2S,4S,6'R,9R,11R)-9-hydroxy-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,2S,4S,6'R,9R,11R)-9-hydroxy-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 10603291) has the molecular formula C33H38O9 and a molecular weight of 578.66 g/mol. Its IUPAC name is (1S,2S,4S,6'R,9R,11R)-9-hydroxy-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,2S,4S,6'R,9R,11R)-9-hydroxy-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 CID10603291
Molecular FormulaC33H38O9
Molecular Weight578.66 g/mol
Exact Mass578.25
IUPAC Name(1S,2S,4S,6'R,9R,11R)-9-hydroxy-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
SMILESCC(C)=CC[C@@H]1C(=O)C2=C(OC(C)(C)C=C2)C(=O)[C@@]12OC(=O)C1=C[C@]3(O)C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@@]14O2
InChIInChI=1S/C33H38O9/c1-17(2)9-10-20-23(34)19-12-13-28(5,6)39-24(19)25(35)33(20)40-26(36)21-15-30(38)16-22-29(7,8)41-31(27(30)37,14-11-18(3)4)32(21,22)42-33/h9,11-13,15,20,22,38H,10,14,16H2,1-8H3/t20-,22+,30+,31+,32-,33-/m1/s1
InChIKeyDZXPHWBIDWFQQH-STCKYDSLSA-N
XLogP3.90
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,6'R,9R,11R)-9-hydroxy-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,2S,4S,6'R,9R,11R)-9-hydroxy-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,2S,4S,6'R,9R,11R)-9-hydroxy-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 10603291) is (1S,2S,4S,6'R,9R,11R)-9-hydroxy-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,2S,4S,6'R,9R,11R)-9-hydroxy-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,2S,4S,6'R,9R,11R)-9-hydroxy-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 CC(C)=CC[C@@H]1C(=O)C2=C(OC(C)(C)C=C2)C(=O)[C@@]12OC(=O)C1=C[C@]3(O)C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@@]14O2.
What is the InChIKey of (1S,2S,4S,6'R,9R,11R)-9-hydroxy-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 DZXPHWBIDWFQQH-STCKYDSLSA-N. The full InChI is InChI=1S/C33H38O9/c1-17(2)9-10-20-23(34)19-12-13-28(5,6)39-24(19)25(35)33(20)40-26(36)21-15-30(38)16-22-29(7,8)41-31(27(30)37,14-11-18(3)4)32(21,22)42-33/h9,11-13,15,20,22,38H,10,14,16H2,1-8H3/t20-,22+,30+,31+,32-,33-/m1/s1.
What are the key properties of (1S,2S,4S,6'R,9R,11R)-9-hydroxy-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,2S,4S,6'R,9R,11R)-9-hydroxy-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 578.66 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6'R,9R,11R)-9-hydroxy-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 10603291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).