methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate

C19H22O6 — CID 11493972

IUPACmethyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESC=C1[C@H]2[C@H](C(=O)OC)[C@]34CC(=O)[C@H](CC[C@H]3[C@]23CC[C@]1(O)C(=O)O3)C4
InChIInChI=1S/C19H22O6/c1-9-13-14(15(21)24-2)17-7-10(11(20)8-17)3-4-12(17)19(13)6-5-18(9,23)16(22)25-19/h10,12-14,23H,1,3-8H2,2H3/t10-,12-,13+,14-,17-,18-,19-/m1/s1
InChIKeyQHSHJEKNAOLNNP-IJEHTGPNSA-N
MW346.38 g/mol
LogP1.16
Rot. Bonds1

About methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate

methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate (PubChem CID 11493972) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate
PubChem CID11493972
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Namemethyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESC=C1[C@H]2[C@H](C(=O)OC)[C@]34CC(=O)[C@H](CC[C@H]3[C@]23CC[C@]1(O)C(=O)O3)C4
InChIInChI=1S/C19H22O6/c1-9-13-14(15(21)24-2)17-7-10(11(20)8-17)3-4-12(17)19(13)6-5-18(9,23)16(22)25-19/h10,12-14,23H,1,3-8H2,2H3/t10-,12-,13+,14-,17-,18-,19-/m1/s1
InChIKeyQHSHJEKNAOLNNP-IJEHTGPNSA-N
XLogP1.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 11663757
methyl (1R,5R,8R,9S,12R,13R)-11-methyl-6-methylidene-16-oxo-12,13-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 6431400
methyl (1R,2R,5R,7S,8R,9S,10R,11S,12S)-7-fluoro-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 163015306
methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate
CID 90713955
methyl 12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 627383
methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
CID 133123520
(1R,2R,5R,8R,9S,10R,11S)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 25244370
methyl (1R,4R,5R,8R,12S)-11-methyl-6-methylidene-16-oxo-4,12-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 24883949
methyl (1S,2S,5R,8S,9R,10S,11R,12R)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 133126614
bis((1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid);dihydrate
CID 139073901
(1R,2R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 162881024
(1R,2R,5R,8R,9S,10R,11R,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 14833719

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The IUPAC name of methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate (CID 11493972) is methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The canonical SMILES for methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate is C=C1[C@H]2[C@H](C(=O)OC)[C@]34CC(=O)[C@H](CC[C@H]3[C@]23CC[C@]1(O)C(=O)O3)C4.
What is the InChIKey of methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The InChIKey is QHSHJEKNAOLNNP-IJEHTGPNSA-N. The full InChI is InChI=1S/C19H22O6/c1-9-13-14(15(21)24-2)17-7-10(11(20)8-17)3-4-12(17)19(13)6-5-18(9,23)16(22)25-19/h10,12-14,23H,1,3-8H2,2H3/t10-,12-,13+,14-,17-,18-,19-/m1/s1.
What are the key properties of methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R,8R,9S,10R,12R)-12-hydroxy-11-methylidene-6,13-dioxo-14-oxapentacyclo[10.2.2.15,8.01,10.02,8]heptadecane-9-carboxylate is sourced from PubChem (CID 11493972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).