(1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one

C19H22O6 — CID 155536697

IUPAC(1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one
SMILESCC1=C[C@@H](O)[C@H](O)[C@@]2(O)CC[C@]34C(=O)O[C@@H]5C(O[C@H]6C1=C2[C@@H]3[C@@H]56)C4C
InChIInChI=1S/C19H22O6/c1-6-5-8(20)16(21)19(23)4-3-18-7(2)13-15(25-17(18)22)10-11(18)12(19)9(6)14(10)24-13/h5,7-8,10-11,13-16,20-21,23H,3-4H2,1-2H3/t7?,8-,10-,11+,13?,14+,15+,16+,18-,19-/m1/s1
InChIKeyDARDNLURXGMCOI-JKUIBERASA-N
MW346.38 g/mol
LogP0.06
Rot. Bonds

About (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one

(1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one (PubChem CID 155536697) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one.

Molecular Properties

Compound Name(1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one
PubChem CID155536697
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one
SMILESCC1=C[C@@H](O)[C@H](O)[C@@]2(O)CC[C@]34C(=O)O[C@@H]5C(O[C@H]6C1=C2[C@@H]3[C@@H]56)C4C
InChIInChI=1S/C19H22O6/c1-6-5-8(20)16(21)19(23)4-3-18-7(2)13-15(25-17(18)22)10-11(18)12(19)9(6)14(10)24-13/h5,7-8,10-11,13-16,20-21,23H,3-4H2,1-2H3/t7?,8-,10-,11+,13?,14+,15+,16+,18-,19-/m1/s1
InChIKeyDARDNLURXGMCOI-JKUIBERASA-N
XLogP0.06
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one?
The IUPAC name of (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one (CID 155536697) is (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one.
What is the SMILES notation for (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one?
The canonical SMILES for (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one is CC1=C[C@@H](O)[C@H](O)[C@@]2(O)CC[C@]34C(=O)O[C@@H]5C(O[C@H]6C1=C2[C@@H]3[C@@H]56)C4C.
What is the InChIKey of (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one?
The InChIKey is DARDNLURXGMCOI-JKUIBERASA-N. The full InChI is InChI=1S/C19H22O6/c1-6-5-8(20)16(21)19(23)4-3-18-7(2)13-15(25-17(18)22)10-11(18)12(19)9(6)14(10)24-13/h5,7-8,10-11,13-16,20-21,23H,3-4H2,1-2H3/t7?,8-,10-,11+,13?,14+,15+,16+,18-,19-/m1/s1.
What are the key properties of (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one?
(1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one has a molecular weight of 346.38 g/mol, XLogP of 0.06, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6R,11S,12R,13R,16S)-4,5,6-trihydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-7,9-dien-18-one is sourced from PubChem (CID 155536697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).