(1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione

C20H24O5 — CID 24970925

IUPAC(1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(C/C=C/[C@@](C)(O)CC[C@H]12)C(=O)O3
InChIInChI=1S/C20H24O5/c1-12-9-15-11-14(19(22)24-15)5-4-7-20(3,23)8-6-16-13(2)18(21)25-17(16)10-12/h4,7,10-11,15-17,23H,2,5-6,8-9H2,1,3H3/b7-4+,12-10+/t15-,16-,17+,20-/m1/s1
InChIKeyUAUBCCRPWFJTQA-OPOAMCISSA-N
MW344.41 g/mol
LogP2.76
Rot. Bonds

About (1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione

(1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione (PubChem CID 24970925) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione.

Molecular Properties

Compound Name(1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione
PubChem CID24970925
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(C/C=C/[C@@](C)(O)CC[C@H]12)C(=O)O3
InChIInChI=1S/C20H24O5/c1-12-9-15-11-14(19(22)24-15)5-4-7-20(3,23)8-6-16-13(2)18(21)25-17(16)10-12/h4,7,10-11,15-17,23H,2,5-6,8-9H2,1,3H3/b7-4+,12-10+/t15-,16-,17+,20-/m1/s1
InChIKeyUAUBCCRPWFJTQA-OPOAMCISSA-N
XLogP2.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione?
The IUPAC name of (1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione (CID 24970925) is (1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione.
What is the SMILES notation for (1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione?
The canonical SMILES for (1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione is C=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(C/C=C/[C@@](C)(O)CC[C@H]12)C(=O)O3.
What is the InChIKey of (1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione?
The InChIKey is UAUBCCRPWFJTQA-OPOAMCISSA-N. The full InChI is InChI=1S/C20H24O5/c1-12-9-15-11-14(19(22)24-15)5-4-7-20(3,23)8-6-16-13(2)18(21)25-17(16)10-12/h4,7,10-11,15-17,23H,2,5-6,8-9H2,1,3H3/b7-4+,12-10+/t15-,16-,17+,20-/m1/s1.
What are the key properties of (1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione?
(1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione has a molecular weight of 344.41 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione is sourced from PubChem (CID 24970925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).