(1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid

C20H26O5 — CID 90084191

IUPAC(1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid
SMILESC=C1CCCC2[C@@](CC)(C1)C(C(=O)O)C1[C@@]23C=C[C@H](O)[C@]1(C)C(=O)O3
InChIInChI=1S/C20H26O5/c1-4-19-10-11(2)6-5-7-12(19)20-9-8-13(21)18(3,17(24)25-20)15(20)14(19)16(22)23/h8-9,12-15,21H,2,4-7,10H2,1,3H3,(H,22,23)/t12?,13-,14?,15?,18-,19+,20+/m0/s1
InChIKeyDMDACEHKNQXNEO-GKIOCLTFSA-N
MW346.42 g/mol
LogP2.69
Rot. Bonds2

About (1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid

(1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid (PubChem CID 90084191) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid
PubChem CID90084191
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid
SMILESC=C1CCCC2[C@@](CC)(C1)C(C(=O)O)C1[C@@]23C=C[C@H](O)[C@]1(C)C(=O)O3
InChIInChI=1S/C20H26O5/c1-4-19-10-11(2)6-5-7-12(19)20-9-8-13(21)18(3,17(24)25-20)15(20)14(19)16(22)23/h8-9,12-15,21H,2,4-7,10H2,1,3H3,(H,22,23)/t12?,13-,14?,15?,18-,19+,20+/m0/s1
InChIKeyDMDACEHKNQXNEO-GKIOCLTFSA-N
XLogP2.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid?
The IUPAC name of (1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid (CID 90084191) is (1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid.
What is the SMILES notation for (1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid?
The canonical SMILES for (1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid is C=C1CCCC2[C@@](CC)(C1)C(C(=O)O)C1[C@@]23C=C[C@H](O)[C@]1(C)C(=O)O3.
What is the InChIKey of (1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid?
The InChIKey is DMDACEHKNQXNEO-GKIOCLTFSA-N. The full InChI is InChI=1S/C20H26O5/c1-4-19-10-11(2)6-5-7-12(19)20-9-8-13(21)18(3,17(24)25-20)15(20)14(19)16(22)23/h8-9,12-15,21H,2,4-7,10H2,1,3H3,(H,22,23)/t12?,13-,14?,15?,18-,19+,20+/m0/s1.
What are the key properties of (1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid?
(1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid has a molecular weight of 346.42 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid is sourced from PubChem (CID 90084191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).