(4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one

C12H18O5 — CID 134895890

IUPAC(4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
SMILESC/C=C/C1=CC(=O)[C@H](OCOC)[C@H]1OCOC
InChIInChI=1S/C12H18O5/c1-4-5-9-6-10(13)12(17-8-15-3)11(9)16-7-14-2/h4-6,11-12H,7-8H2,1-3H3/b5-4+/t11-,12-/m0/s1
InChIKeyDPSQQJNUEYFXSR-XMXMHJJKSA-N
MW242.27 g/mol
LogP1.05
Rot. Bonds7

About (4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one

(4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one (PubChem CID 134895890) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
PubChem CID134895890
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
SMILESC/C=C/C1=CC(=O)[C@H](OCOC)[C@H]1OCOC
InChIInChI=1S/C12H18O5/c1-4-5-9-6-10(13)12(17-8-15-3)11(9)16-7-14-2/h4-6,11-12H,7-8H2,1-3H3/b5-4+/t11-,12-/m0/s1
InChIKeyDPSQQJNUEYFXSR-XMXMHJJKSA-N
XLogP1.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1S,5R)-5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
CID 10879166
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706
[5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
CID 46192636
(3aS,6aS)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11147943
(3aR,6aR)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 13700994
4-(1-Methoxypropan-2-yloxy)-2-[8-(2-methoxypropan-2-yloxy)-7-oxooct-1-enyl]cyclopent-2-en-1-one
CID 70596718
(5-Acetyloxy-4-oxo-2-prop-1-enylcyclopent-2-en-1-yl) acetate
CID 75168992
(2E,5S,9S,11Z,13R,14S)-20-ethoxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17-tetraene-10,16-dione
CID 89721702
(6aR)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 155164891
(3aR,6aR)-6-ethenyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 155334806
(4S,5R,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
CID 10858735
(4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
CID 10901845

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one (CID 134895890) is (4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one is C/C=C/C1=CC(=O)[C@H](OCOC)[C@H]1OCOC.
What is the InChIKey of (4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one?
The InChIKey is DPSQQJNUEYFXSR-XMXMHJJKSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-5-9-6-10(13)12(17-8-15-3)11(9)16-7-14-2/h4-6,11-12H,7-8H2,1-3H3/b5-4+/t11-,12-/m0/s1.
What are the key properties of (4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one?
(4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one has a molecular weight of 242.27 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 134895890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).