(1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione

C19H24O6 — CID 163083914

IUPAC(1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione
SMILESC=C(C)[C@@H]1CC(=O)C[C@H](O)[C@@]2(O)[C@@H]1C=C1C(=O)O[C@@H]3C[C@@](C)(O)[C@H]2[C@H]13
InChIInChI=1S/C19H24O6/c1-8(2)10-4-9(20)5-14(21)19(24)12(10)6-11-15-13(25-17(11)22)7-18(3,23)16(15)19/h6,10,12-16,21,23-24H,1,4-5,7H2,2-3H3/t10-,12+,13+,14-,15+,16+,18+,19-/m0/s1
InChIKeyLGLJIBDNZYKDFW-IURHNJNQSA-N
MW348.40 g/mol
LogP0.50
Rot. Bonds1

About (1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione

(1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione (PubChem CID 163083914) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione.

Molecular Properties

Compound Name(1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione
PubChem CID163083914
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione
SMILESC=C(C)[C@@H]1CC(=O)C[C@H](O)[C@@]2(O)[C@@H]1C=C1C(=O)O[C@@H]3C[C@@](C)(O)[C@H]2[C@H]13
InChIInChI=1S/C19H24O6/c1-8(2)10-4-9(20)5-14(21)19(24)12(10)6-11-15-13(25-17(11)22)7-18(3,23)16(15)19/h6,10,12-16,21,23-24H,1,4-5,7H2,2-3H3/t10-,12+,13+,14-,15+,16+,18+,19-/m0/s1
InChIKeyLGLJIBDNZYKDFW-IURHNJNQSA-N
XLogP0.50
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione?
The IUPAC name of (1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione (CID 163083914) is (1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione.
What is the SMILES notation for (1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione?
The canonical SMILES for (1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione is C=C(C)[C@@H]1CC(=O)C[C@H](O)[C@@]2(O)[C@@H]1C=C1C(=O)O[C@@H]3C[C@@](C)(O)[C@H]2[C@H]13.
What is the InChIKey of (1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione?
The InChIKey is LGLJIBDNZYKDFW-IURHNJNQSA-N. The full InChI is InChI=1S/C19H24O6/c1-8(2)10-4-9(20)5-14(21)19(24)12(10)6-11-15-13(25-17(11)22)7-18(3,23)16(15)19/h6,10,12-16,21,23-24H,1,4-5,7H2,2-3H3/t10-,12+,13+,14-,15+,16+,18+,19-/m0/s1.
What are the key properties of (1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione?
(1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione has a molecular weight of 348.40 g/mol, XLogP of 0.50, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,7R,8R,13R,15R,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione is sourced from PubChem (CID 163083914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).