(4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

C17H26O5 — CID 10662737

IUPAC(4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCO[C@H]1CCCC=C1[C@]1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C17H26O5/c1-10(2)21-14-15(18)17(19,16(14)22-11(3)4)12-8-6-7-9-13(12)20-5/h8,10-11,13,19H,6-7,9H2,1-5H3/t13-,17-/m0/s1
InChIKeyIOMGYAGVSCOORK-GUYCJALGSA-N
MW310.39 g/mol
LogP2.49
Rot. Bonds6

About (4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

(4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 10662737) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID10662737
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCO[C@H]1CCCC=C1[C@]1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C17H26O5/c1-10(2)21-14-15(18)17(19,16(14)22-11(3)4)12-8-6-7-9-13(12)20-5/h8,10-11,13,19H,6-7,9H2,1-5H3/t13-,17-/m0/s1
InChIKeyIOMGYAGVSCOORK-GUYCJALGSA-N
XLogP2.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.49
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 (4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of (4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 10662737) is (4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for (4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for (4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CO[C@H]1CCCC=C1[C@]1(O)C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of (4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is IOMGYAGVSCOORK-GUYCJALGSA-N. The full InChI is InChI=1S/C17H26O5/c1-10(2)21-14-15(18)17(19,16(14)22-11(3)4)12-8-6-7-9-13(12)20-5/h8,10-11,13,19H,6-7,9H2,1-5H3/t13-,17-/m0/s1.
What are the key properties of (4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
(4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 310.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-4-[(6S)-6-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 10662737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).