(1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione

C19H22O6 — CID 71518546

IUPAC(1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione
SMILESC=C(C)[C@@H]1CC(=O)CC2=C(C1)[C@]1(O)C(=O)O[C@@H]3C[C@](C)(O)[C@H](C2=O)[C@@H]31
InChIInChI=1S/C19H22O6/c1-8(2)9-4-10(20)6-11-12(5-9)19(24)14-13(25-17(19)22)7-18(3,23)15(14)16(11)21/h9,13-15,23-24H,1,4-7H2,2-3H3/t9-,13-,14-,15+,18+,19-/m1/s1
InChIKeyQBQFOTTUSWJHIN-WYLDYBKPSA-N
MW346.38 g/mol
LogP0.85
Rot. Bonds1

About (1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione

(1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione (PubChem CID 71518546) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione.

Molecular Properties

Compound Name(1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione
PubChem CID71518546
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione
SMILESC=C(C)[C@@H]1CC(=O)CC2=C(C1)[C@]1(O)C(=O)O[C@@H]3C[C@](C)(O)[C@H](C2=O)[C@@H]31
InChIInChI=1S/C19H22O6/c1-8(2)9-4-10(20)6-11-12(5-9)19(24)14-13(25-17(19)22)7-18(3,23)15(14)16(11)21/h9,13-15,23-24H,1,4-7H2,2-3H3/t9-,13-,14-,15+,18+,19-/m1/s1
InChIKeyQBQFOTTUSWJHIN-WYLDYBKPSA-N
XLogP0.85
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione?
The IUPAC name of (1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione (CID 71518546) is (1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione.
What is the SMILES notation for (1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione?
The canonical SMILES for (1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione is C=C(C)[C@@H]1CC(=O)CC2=C(C1)[C@]1(O)C(=O)O[C@@H]3C[C@](C)(O)[C@H](C2=O)[C@@H]31.
What is the InChIKey of (1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione?
The InChIKey is QBQFOTTUSWJHIN-WYLDYBKPSA-N. The full InChI is InChI=1S/C19H22O6/c1-8(2)9-4-10(20)6-11-12(5-9)19(24)14-13(25-17(19)22)7-18(3,23)15(14)16(11)21/h9,13-15,23-24H,1,4-7H2,2-3H3/t9-,13-,14-,15+,18+,19-/m1/s1.
What are the key properties of (1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione?
(1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione has a molecular weight of 346.38 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,10R,11S,13R,16S)-1,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione is sourced from PubChem (CID 71518546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).