(1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one

C20H28O4 — CID 11427555

IUPAC(1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
SMILESC=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(C)CC/C=C(\C)CC/C=C(\C)[C@H]2O
InChIInChI=1S/C20H28O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8-9,15-18,21H,3,5-7,10-11H2,1-2,4H3/b12-8+,13-9+/t15-,16-,17-,18-,20-/m1/s1
InChIKeyHVJGVUTXXJGUKC-CZAZWBCNSA-N
MW332.44 g/mol
LogP3.46
Rot. Bonds

About (1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one

(1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one (PubChem CID 11427555) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one.

Molecular Properties

Compound Name(1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
PubChem CID11427555
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
SMILESC=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(C)CC/C=C(\C)CC/C=C(\C)[C@H]2O
InChIInChI=1S/C20H28O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8-9,15-18,21H,3,5-7,10-11H2,1-2,4H3/b12-8+,13-9+/t15-,16-,17-,18-,20-/m1/s1
InChIKeyHVJGVUTXXJGUKC-CZAZWBCNSA-N
XLogP3.46
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The IUPAC name of (1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one (CID 11427555) is (1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one.
What is the SMILES notation for (1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The canonical SMILES for (1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one is C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(C)CC/C=C(\C)CC/C=C(\C)[C@H]2O.
What is the InChIKey of (1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The InChIKey is HVJGVUTXXJGUKC-CZAZWBCNSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8-9,15-18,21H,3,5-7,10-11H2,1-2,4H3/b12-8+,13-9+/t15-,16-,17-,18-,20-/m1/s1.
What are the key properties of (1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
(1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one has a molecular weight of 332.44 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,8E,12E,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one is sourced from PubChem (CID 11427555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).