(1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol

C19H22O4 — CID 156582811

IUPAC(1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol
SMILESC[C@H]1O[C@H]2O[C@H]3CC[C@@H]1[C@H]3c1c(O)cc3c(c12)OC(C)(C)C=C3
InChIInChI=1S/C19H22O4/c1-9-11-4-5-13-14(11)15-12(20)8-10-6-7-19(2,3)23-17(10)16(15)18(21-9)22-13/h6-9,11,13-14,18,20H,4-5H2,1-3H3/t9-,11+,13+,14-,18+/m1/s1
InChIKeyLFTGZBIPLHDICW-JZMCOGOLSA-N
MW314.38 g/mol
LogP3.89
Rot. Bonds

About (1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol

(1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol (PubChem CID 156582811) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol.

Molecular Properties

Compound Name(1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol
PubChem CID156582811
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol
SMILESC[C@H]1O[C@H]2O[C@H]3CC[C@@H]1[C@H]3c1c(O)cc3c(c12)OC(C)(C)C=C3
InChIInChI=1S/C19H22O4/c1-9-11-4-5-13-14(11)15-12(20)8-10-6-7-19(2,3)23-17(10)16(15)18(21-9)22-13/h6-9,11,13-14,18,20H,4-5H2,1-3H3/t9-,11+,13+,14-,18+/m1/s1
InChIKeyLFTGZBIPLHDICW-JZMCOGOLSA-N
XLogP3.89
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol?
The IUPAC name of (1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol (CID 156582811) is (1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol.
What is the SMILES notation for (1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol?
The canonical SMILES for (1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol is C[C@H]1O[C@H]2O[C@H]3CC[C@@H]1[C@H]3c1c(O)cc3c(c12)OC(C)(C)C=C3.
What is the InChIKey of (1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol?
The InChIKey is LFTGZBIPLHDICW-JZMCOGOLSA-N. The full InChI is InChI=1S/C19H22O4/c1-9-11-4-5-13-14(11)15-12(20)8-10-6-7-19(2,3)23-17(10)16(15)18(21-9)22-13/h6-9,11,13-14,18,20H,4-5H2,1-3H3/t9-,11+,13+,14-,18+/m1/s1.
What are the key properties of (1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol?
(1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol has a molecular weight of 314.38 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13S,15R,16R)-9,9,15-trimethyl-10,14,19-trioxapentacyclo[11.5.1.02,16.03,12.06,11]nonadeca-3,5,7,11-tetraen-4-ol is sourced from PubChem (CID 156582811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).