(2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C30H36O5 — CID 73296637

IUPAC(2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C(C)(C)O)C2
InChIInChI=1S/C30H36O5/c1-17(2)7-9-19-13-20(14-21-15-27(30(5,6)33)35-28(19)21)26-16-25(32)23-11-12-24(31)22(29(23)34-26)10-8-18(3)4/h7-8,11-14,26-27,31,33H,9-10,15-16H2,1-6H3/t26-,27?/m0/s1
InChIKeyGUOZFKYIHZVTRA-QBHOUYDASA-N
MW476.61 g/mol
LogP6.19
Rot. Bonds6

About (2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

(2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 73296637) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is (2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID73296637
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name(2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C(C)(C)O)C2
InChIInChI=1S/C30H36O5/c1-17(2)7-9-19-13-20(14-21-15-27(30(5,6)33)35-28(19)21)26-16-25(32)23-11-12-24(31)22(29(23)34-26)10-8-18(3)4/h7-8,11-14,26-27,31,33H,9-10,15-16H2,1-6H3/t26-,27?/m0/s1
InChIKeyGUOZFKYIHZVTRA-QBHOUYDASA-N
XLogP6.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 73296637) is (2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C(C)(C)O)C2.
What is the InChIKey of (2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is GUOZFKYIHZVTRA-QBHOUYDASA-N. The full InChI is InChI=1S/C30H36O5/c1-17(2)7-9-19-13-20(14-21-15-27(30(5,6)33)35-28(19)21)26-16-25(32)23-11-12-24(31)22(29(23)34-26)10-8-18(3)4/h7-8,11-14,26-27,31,33H,9-10,15-16H2,1-6H3/t26-,27?/m0/s1.
What are the key properties of (2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
(2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 476.61 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 73296637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).