prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate

C16H22O4 — CID 134939531

IUPACprop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate
SMILESC=CCOC(=O)C1=C2CCCC[C@@H]2[C@@H](COC)CC1=O
InChIInChI=1S/C16H22O4/c1-3-8-20-16(18)15-13-7-5-4-6-12(13)11(10-19-2)9-14(15)17/h3,11-12H,1,4-10H2,2H3/t11-,12-/m1/s1
InChIKeyGCZJKEZSYLVJRP-VXGBXAGGSA-N
MW278.35 g/mol
LogP2.44
Rot. Bonds5

About prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate

prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate (PubChem CID 134939531) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate
PubChem CID134939531
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameprop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate
SMILESC=CCOC(=O)C1=C2CCCC[C@@H]2[C@@H](COC)CC1=O
InChIInChI=1S/C16H22O4/c1-3-8-20-16(18)15-13-7-5-4-6-12(13)11(10-19-2)9-14(15)17/h3,11-12H,1,4-10H2,2H3/t11-,12-/m1/s1
InChIKeyGCZJKEZSYLVJRP-VXGBXAGGSA-N
XLogP2.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate?
The IUPAC name of prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate (CID 134939531) is prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate.
What is the SMILES notation for prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate?
The canonical SMILES for prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate is C=CCOC(=O)C1=C2CCCC[C@@H]2[C@@H](COC)CC1=O.
What is the InChIKey of prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate?
The InChIKey is GCZJKEZSYLVJRP-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-8-20-16(18)15-13-7-5-4-6-12(13)11(10-19-2)9-14(15)17/h3,11-12H,1,4-10H2,2H3/t11-,12-/m1/s1.
What are the key properties of prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate?
prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S,4aR)-4-(methoxymethyl)-2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate is sourced from PubChem (CID 134939531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).