[(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate

C22H24O7 — CID 163059535

IUPAC[(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
SMILESC=C(C)[C@H]1Cc2oc(cc2C=O)[C@H]2O[C@]2(C)C[C@H]2C=C(C(=O)O2)[C@H](OC(C)=O)C1
InChIInChI=1S/C22H24O7/c1-11(2)13-5-17-14(10-23)7-19(28-17)20-22(4,29-20)9-15-8-16(21(25)27-15)18(6-13)26-12(3)24/h7-8,10,13,15,18,20H,1,5-6,9H2,2-4H3/t13-,15+,18+,20+,22+/m0/s1
InChIKeyNPZNRRDKNMSIDD-HUSIPQFISA-N
MW400.43 g/mol
LogP3.23
Rot. Bonds3

About [(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate

[(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate (PubChem CID 163059535) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
PubChem CID163059535
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name[(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
SMILESC=C(C)[C@H]1Cc2oc(cc2C=O)[C@H]2O[C@]2(C)C[C@H]2C=C(C(=O)O2)[C@H](OC(C)=O)C1
InChIInChI=1S/C22H24O7/c1-11(2)13-5-17-14(10-23)7-19(28-17)20-22(4,29-20)9-15-8-16(21(25)27-15)18(6-13)26-12(3)24/h7-8,10,13,15,18,20H,1,5-6,9H2,2-4H3/t13-,15+,18+,20+,22+/m0/s1
InChIKeyNPZNRRDKNMSIDD-HUSIPQFISA-N
XLogP3.23
TPSA95.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate with MolForge

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Related Compounds

[(1R,12R)-7-formyl-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
CID 146159748
[(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
CID 163186096
(10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate
CID 162819040
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
[(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate
CID 24853539
(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid
CID 10785747
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227
(2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
CID 135798314
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162930146
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
CID 5281510
[(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate
CID 162888461
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 4-hydroxy-2-methylbut-2-enoate
CID 162900111

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate?
The IUPAC name of [(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate (CID 163059535) is [(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate.
What is the SMILES notation for [(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate?
The canonical SMILES for [(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate is C=C(C)[C@H]1Cc2oc(cc2C=O)[C@H]2O[C@]2(C)C[C@H]2C=C(C(=O)O2)[C@H](OC(C)=O)C1.
What is the InChIKey of [(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate?
The InChIKey is NPZNRRDKNMSIDD-HUSIPQFISA-N. The full InChI is InChI=1S/C22H24O7/c1-11(2)13-5-17-14(10-23)7-19(28-17)20-22(4,29-20)9-15-8-16(21(25)27-15)18(6-13)26-12(3)24/h7-8,10,13,15,18,20H,1,5-6,9H2,2-4H3/t13-,15+,18+,20+,22+/m0/s1.
What are the key properties of [(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate?
[(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate has a molecular weight of 400.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate is sourced from PubChem (CID 163059535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).