(16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate

C20H22O7 — CID 162851332

IUPAC(16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C=C3CCCC4(C(=O)OC4C(OC(=O)C(C)=CC)C12)C3O
InChIInChI=1S/C20H22O7/c1-4-9(2)17(22)26-14-13-10(3)18(23)25-12(13)8-11-6-5-7-20(15(11)21)16(14)27-19(20)24/h4,8,12-16,21H,3,5-7H2,1-2H3
InChIKeyLFAJCPGSXMKITG-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.36
Rot. Bonds2

About (16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate

(16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate (PubChem CID 162851332) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is (16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate
PubChem CID162851332
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C=C3CCCC4(C(=O)OC4C(OC(=O)C(C)=CC)C12)C3O
InChIInChI=1S/C20H22O7/c1-4-9(2)17(22)26-14-13-10(3)18(23)25-12(13)8-11-6-5-7-20(15(11)21)16(14)27-19(20)24/h4,8,12-16,21H,3,5-7H2,1-2H3
InChIKeyLFAJCPGSXMKITG-UHFFFAOYSA-N
XLogP1.36
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4S,5S,6S,10E,11aR)-5,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 163024323
[(3aS,4R,5R,6R)-5,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 91179570
[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162958475
[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 163002824
[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 162953460
[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10716200
[(3aS,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162980139
[(3aR,4R,8S,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 171319643
[(1R,2Z,4S,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162982463
[4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylbut-2-enoate
CID 162930615
[(3aR,4R,6R,10Z,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162912778
[(3aS,4R,7R,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162907375

Frequently Asked Questions

What is the IUPAC name of (16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate?
The IUPAC name of (16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate (CID 162851332) is (16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate?
The canonical SMILES for (16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate is C=C1C(=O)OC2C=C3CCCC4(C(=O)OC4C(OC(=O)C(C)=CC)C12)C3O.
What is the InChIKey of (16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate?
The InChIKey is LFAJCPGSXMKITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7/c1-4-9(2)17(22)26-14-13-10(3)18(23)25-12(13)8-11-6-5-7-20(15(11)21)16(14)27-19(20)24/h4,8,12-16,21H,3,5-7H2,1-2H3.
What are the key properties of (16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate?
(16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate has a molecular weight of 374.39 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16-hydroxy-7-methylidene-2,8-dioxo-3,9-dioxatetracyclo[10.3.1.01,4.06,10]hexadec-11-en-5-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162851332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).