methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate

C16H20O5 — CID 162858645

IUPACmethyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)/C1=C/C=C(/C)[C@@H](O)CC[C@@]2(C)O[C@@H]2C1=O
InChIInChI=1S/C16H20O5/c1-9-5-6-11(10(2)15(19)20-4)13(18)14-16(3,21-14)8-7-12(9)17/h5-6,12,14,17H,2,7-8H2,1,3-4H3/b9-5-,11-6-/t12-,14+,16+/m0/s1
InChIKeyKNPCPDRRJCEGQP-ATRFMESASA-N
MW292.33 g/mol
LogP1.47
Rot. Bonds2

About methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate

methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate (PubChem CID 162858645) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate
PubChem CID162858645
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)/C1=C/C=C(/C)[C@@H](O)CC[C@@]2(C)O[C@@H]2C1=O
InChIInChI=1S/C16H20O5/c1-9-5-6-11(10(2)15(19)20-4)13(18)14-16(3,21-14)8-7-12(9)17/h5-6,12,14,17H,2,7-8H2,1,3-4H3/b9-5-,11-6-/t12-,14+,16+/m0/s1
InChIKeyKNPCPDRRJCEGQP-ATRFMESASA-N
XLogP1.47
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
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 methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[(4R,4aR,4bR,8aR,10aR)-4,10a-dihydroxy-4b,8,8-trimethyl-3-oxo-4,4a,5,6,7,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate
CID 162999010
(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 130765296
(3S,5R,8S,12S,13S,14S,16R)-8,14,16-trihydroxy-5,12,13,16-tetramethyl-9-methylidene-4-oxatricyclo[10.3.1.03,5]hexadec-1(15)-en-2-one
CID 102580394
(1S,3R,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 98079466
methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
CID 163166931
methyl 2-(7-oxabicyclo[4.1.0]hept-2-en-3-yl)prop-2-enoate
CID 87156264
methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate
CID 162846542
(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one
CID 162901617
(3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
CID 46197043
methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate
CID 74333657
methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101479375
5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
CID 162814856

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate (CID 162858645) is methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate is C=C(C(=O)OC)/C1=C/C=C(/C)[C@@H](O)CC[C@@]2(C)O[C@@H]2C1=O.
What is the InChIKey of methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate?
The InChIKey is KNPCPDRRJCEGQP-ATRFMESASA-N. The full InChI is InChI=1S/C16H20O5/c1-9-5-6-11(10(2)15(19)20-4)13(18)14-16(3,21-14)8-7-12(9)17/h5-6,12,14,17H,2,7-8H2,1,3-4H3/b9-5-,11-6-/t12-,14+,16+/m0/s1.
What are the key properties of methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate?
methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate has a molecular weight of 292.33 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate is sourced from PubChem (CID 162858645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).