(4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one

C18H28O5 — CID 92981902

IUPAC(4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one
SMILESC/C=C(\C)[C@]1(O)C(C)=C(OC)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C18H28O5/c1-9-12(6)18(20)13(7)15(21-8)14(19)16(22-10(2)3)17(18)23-11(4)5/h9-11,20H,1-8H3/b12-9+/t18-/m0/s1
InChIKeyHQZOYKNUYCBVGD-PEKVBPLLSA-N
MW324.42 g/mol
LogP3.25
Rot. Bonds6

About (4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one

(4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one (PubChem CID 92981902) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one
PubChem CID92981902
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one
SMILESC/C=C(\C)[C@]1(O)C(C)=C(OC)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C18H28O5/c1-9-12(6)18(20)13(7)15(21-8)14(19)16(22-10(2)3)17(18)23-11(4)5/h9-11,20H,1-8H3/b12-9+/t18-/m0/s1
InChIKeyHQZOYKNUYCBVGD-PEKVBPLLSA-N
XLogP3.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
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 (4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one?
The IUPAC name of (4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one (CID 92981902) is (4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one?
The canonical SMILES for (4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one is C/C=C(\C)[C@]1(O)C(C)=C(OC)C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of (4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one?
The InChIKey is HQZOYKNUYCBVGD-PEKVBPLLSA-N. The full InChI is InChI=1S/C18H28O5/c1-9-12(6)18(20)13(7)15(21-8)14(19)16(22-10(2)3)17(18)23-11(4)5/h9-11,20H,1-8H3/b12-9+/t18-/m0/s1.
What are the key properties of (4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one?
(4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one has a molecular weight of 324.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 92981902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).