(2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one

C27H34O4 — CID 50993747

IUPAC(2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one
SMILESCC(C)=CCCC1=C[C@@H](C/C(C)=C/CC[C@]2(C)C=Cc3cc(O)cc(C)c3O2)OC1=O
InChIInChI=1S/C27H34O4/c1-18(2)8-6-10-22-17-24(30-26(22)29)14-19(3)9-7-12-27(5)13-11-21-16-23(28)15-20(4)25(21)31-27/h8-9,11,13,15-17,24,28H,6-7,10,12,14H2,1-5H3/b19-9+/t24-,27-/m1/s1
InChIKeyBNWXBVSPPVIYFO-URLCLMEBSA-N
MW422.57 g/mol
LogP6.58
Rot. Bonds8

About (2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one

(2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one (PubChem CID 50993747) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is (2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one
PubChem CID50993747
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name(2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one
SMILESCC(C)=CCCC1=C[C@@H](C/C(C)=C/CC[C@]2(C)C=Cc3cc(O)cc(C)c3O2)OC1=O
InChIInChI=1S/C27H34O4/c1-18(2)8-6-10-22-17-24(30-26(22)29)14-19(3)9-7-12-27(5)13-11-21-16-23(28)15-20(4)25(21)31-27/h8-9,11,13,15-17,24,28H,6-7,10,12,14H2,1-5H3/b19-9+/t24-,27-/m1/s1
InChIKeyBNWXBVSPPVIYFO-URLCLMEBSA-N
XLogP6.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one (CID 50993747) is (2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one is CC(C)=CCCC1=C[C@@H](C/C(C)=C/CC[C@]2(C)C=Cc3cc(O)cc(C)c3O2)OC1=O.
What is the InChIKey of (2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one?
The InChIKey is BNWXBVSPPVIYFO-URLCLMEBSA-N. The full InChI is InChI=1S/C27H34O4/c1-18(2)8-6-10-22-17-24(30-26(22)29)14-19(3)9-7-12-27(5)13-11-21-16-23(28)15-20(4)25(21)31-27/h8-9,11,13,15-17,24,28H,6-7,10,12,14H2,1-5H3/b19-9+/t24-,27-/m1/s1.
What are the key properties of (2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one?
(2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one has a molecular weight of 422.57 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one is sourced from PubChem (CID 50993747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).