(2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one

C35H50O5 — CID 58114348

IUPAC(2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one
SMILESCOc1c(C)ccc([C@@H]2CC(=O)c3c(cc(C)c(CCC(C)(C)O)c3OC)O2)c1C/C=C(\C)CCCC(C)(C)C
InChIInChI=1S/C35H50O5/c1-22(12-11-18-34(4,5)6)13-15-27-26(16-14-23(2)32(27)38-9)29-21-28(36)31-30(40-29)20-24(3)25(33(31)39-10)17-19-35(7,8)37/h13-14,16,20,29,37H,11-12,15,17-19,21H2,1-10H3/b22-13+/t29-/m0/s1
InChIKeyBXOCDBRWNUUYRC-IODSTIJBSA-N
MW550.78 g/mol
LogP8.44
Rot. Bonds11

About (2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one

(2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one (PubChem CID 58114348) has the molecular formula C35H50O5 and a molecular weight of 550.78 g/mol. Its IUPAC name is (2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one
PubChem CID58114348
Molecular FormulaC35H50O5
Molecular Weight550.78 g/mol
Exact Mass550.37
IUPAC Name(2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one
SMILESCOc1c(C)ccc([C@@H]2CC(=O)c3c(cc(C)c(CCC(C)(C)O)c3OC)O2)c1C/C=C(\C)CCCC(C)(C)C
InChIInChI=1S/C35H50O5/c1-22(12-11-18-34(4,5)6)13-15-27-26(16-14-23(2)32(27)38-9)29-21-28(36)31-30(40-29)20-24(3)25(33(31)39-10)17-19-35(7,8)37/h13-14,16,20,29,37H,11-12,15,17-19,21H2,1-10H3/b22-13+/t29-/m0/s1
InChIKeyBXOCDBRWNUUYRC-IODSTIJBSA-N
XLogP8.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one (CID 58114348) is (2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one is COc1c(C)ccc([C@@H]2CC(=O)c3c(cc(C)c(CCC(C)(C)O)c3OC)O2)c1C/C=C(\C)CCCC(C)(C)C.
What is the InChIKey of (2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one?
The InChIKey is BXOCDBRWNUUYRC-IODSTIJBSA-N. The full InChI is InChI=1S/C35H50O5/c1-22(12-11-18-34(4,5)6)13-15-27-26(16-14-23(2)32(27)38-9)29-21-28(36)31-30(40-29)20-24(3)25(33(31)39-10)17-19-35(7,8)37/h13-14,16,20,29,37H,11-12,15,17-19,21H2,1-10H3/b22-13+/t29-/m0/s1.
What are the key properties of (2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one?
(2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one has a molecular weight of 550.78 g/mol, XLogP of 8.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(3-hydroxy-3-methylbutyl)-5-methoxy-2-[3-methoxy-4-methyl-2-[(E)-3,7,7-trimethyloct-2-enyl]phenyl]-7-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 58114348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).