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

C17H26O5 — CID 15330616

IUPAC(4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCO[C@@H]1C=C([C@@]2(O)C(=O)C(OC(C)C)=C2OC(C)C)CCC1
InChIInChI=1S/C17H26O5/c1-10(2)21-14-15(18)17(19,16(14)22-11(3)4)12-7-6-8-13(9-12)20-5/h9-11,13,19H,6-8H2,1-5H3/t13-,17+/m0/s1
InChIKeyZOPUIXDOMKHVMO-SUMWQHHRSA-N
MW310.39 g/mol
LogP2.49
Rot. Bonds6

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

(4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 15330616) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID15330616
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCO[C@@H]1C=C([C@@]2(O)C(=O)C(OC(C)C)=C2OC(C)C)CCC1
InChIInChI=1S/C17H26O5/c1-10(2)21-14-15(18)17(19,16(14)22-11(3)4)12-7-6-8-13(9-12)20-5/h9-11,13,19H,6-8H2,1-5H3/t13-,17+/m0/s1
InChIKeyZOPUIXDOMKHVMO-SUMWQHHRSA-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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Related Compounds

(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,7,14-trione
CID 118709293
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione
CID 118709294
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,14-dione
CID 118709295
2,3-Diethoxy-4-hydroxy-4-(2-methylallyl)cyclobut-2-en-1-one
CID 394535
(1S,5S,6R)-1-[(E)-hex-4-enoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11817970
4-Butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 14112420
4-(Cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 121003403
4-(2-Bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
CID 134873649
Pseudopestalone
CID 146682247
9(E)-3-(5,8-dihydroxynon-3-en-1-yl)-5,6-dihydroxy-2,6-dimethylcyclohex-2-enone
CID 170988922
6-(Cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
CID 10592971
4-(1-Cyclopenten-1-yl)-4-hydroxy-2,3-diisopropoxy-6-methoxy-5-methyl-2,5-cyclohexadien-1-one
CID 10806795

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 15330616) is (4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CO[C@@H]1C=C([C@@]2(O)C(=O)C(OC(C)C)=C2OC(C)C)CCC1.
What is the InChIKey of (4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is ZOPUIXDOMKHVMO-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H26O5/c1-10(2)21-14-15(18)17(19,16(14)22-11(3)4)12-7-6-8-13(9-12)20-5/h9-11,13,19H,6-8H2,1-5H3/t13-,17+/m0/s1.
What are the key properties of (4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
(4S)-4-hydroxy-4-[(3S)-3-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 (4S)-4-hydroxy-4-[(3S)-3-methoxycyclohexen-1-yl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 15330616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).