methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate

C21H28O5 — CID 162965490

IUPACmethyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
SMILESCOC(=O)C1=CC=C(C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1
InChIInChI=1S/C21H28O5/c1-14(2)15-7-9-16-6-5-13-21(3,26-20(16)24)18(22)12-11-17(10-8-15)19(23)25-4/h6,8,10,14H,5,7,9,11-13H2,1-4H3/t21-/m0/s1
InChIKeySSRWHVBVQPAITB-NRFANRHFSA-N
MW360.45 g/mol
LogP3.83
Rot. Bonds2

About methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate

methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate (PubChem CID 162965490) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
PubChem CID162965490
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
SMILESCOC(=O)C1=CC=C(C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1
InChIInChI=1S/C21H28O5/c1-14(2)15-7-9-16-6-5-13-21(3,26-20(16)24)18(22)12-11-17(10-8-15)19(23)25-4/h6,8,10,14H,5,7,9,11-13H2,1-4H3/t21-/m0/s1
InChIKeySSRWHVBVQPAITB-NRFANRHFSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Sarcrassin E
CID 16091635
(1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione
CID 11381519
[(6R,8aS)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
CID 156020118
Ketoemblide
CID 73350688
[(2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl] acetate
CID 44379343
methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate
CID 71451880
(1S,5E,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione
CID 12111651
[(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
CID 14239543
methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
CID 162965491
methyl (1R,5E,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
CID 163185923
Norcembranoid
CID 15478702
(5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 102100747

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate?
The IUPAC name of methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate (CID 162965490) is methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate.
What is the SMILES notation for methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate?
The canonical SMILES for methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate is COC(=O)C1=CC=C(C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1.
What is the InChIKey of methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate?
The InChIKey is SSRWHVBVQPAITB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28O5/c1-14(2)15-7-9-16-6-5-13-21(3,26-20(16)24)18(22)12-11-17(10-8-15)19(23)25-4/h6,8,10,14H,5,7,9,11-13H2,1-4H3/t21-/m0/s1.
What are the key properties of methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate?
methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate is sourced from PubChem (CID 162965490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).