[5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C22H32O5 — CID 135213447

IUPAC[5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(C)C(=O)OC1CCCC2CC(COC(=O)C3CCC4OC4C3)CCC21
InChIInChI=1S/C22H32O5/c1-13(2)21(23)27-18-5-3-4-15-10-14(6-8-17(15)18)12-25-22(24)16-7-9-19-20(11-16)26-19/h14-20H,1,3-12H2,2H3
InChIKeyJRCRBIYSSGYYBA-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.80
Rot. Bonds5

About [5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 135213447) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID135213447
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(C)C(=O)OC1CCCC2CC(COC(=O)C3CCC4OC4C3)CCC21
InChIInChI=1S/C22H32O5/c1-13(2)21(23)27-18-5-3-4-15-10-14(6-8-17(15)18)12-25-22(24)16-7-9-19-20(11-16)26-19/h14-20H,1,3-12H2,2H3
InChIKeyJRCRBIYSSGYYBA-UHFFFAOYSA-N
XLogP3.80
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane)
CID 158857090
(4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 102522152
(4-ethylcyclohexyl)methyl (1R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155483082
[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89286397
[(4R)-3-hydroxy-4-methylcyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146576482
7-oxabicyclo[4.2.0]octan-4-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91059621
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate
CID 18400373
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159462145
[(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate
CID 18448264

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 135213447) is [5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is C=C(C)C(=O)OC1CCCC2CC(COC(=O)C3CCC4OC4C3)CCC21.
What is the InChIKey of [5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is JRCRBIYSSGYYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-13(2)21(23)27-18-5-3-4-15-10-14(6-8-17(15)18)12-25-22(24)16-7-9-19-20(11-16)26-19/h14-20H,1,3-12H2,2H3.
What are the key properties of [5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 376.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 135213447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).