(1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one

C20H30O4 — CID 101485781

IUPAC(1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one
SMILESCC1=C2CC/C(C)=C/CC[C@@](C)(O)[C@H]3CC[C@@](C)(O3)[C@H](C2=O)[C@@H]1O
InChIInChI=1S/C20H30O4/c1-12-6-5-10-19(3,23)15-9-11-20(4,24-15)16-17(21)13(2)14(8-7-12)18(16)22/h6,15-17,21,23H,5,7-11H2,1-4H3/b12-6+/t15-,16+,17-,19-,20-/m1/s1
InChIKeyQRTUGLKKOAKYGZ-GVAYZOFVSA-N
MW334.46 g/mol
LogP3.07
Rot. Bonds

About (1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one

(1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one (PubChem CID 101485781) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one.

Molecular Properties

Compound Name(1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one
PubChem CID101485781
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one
SMILESCC1=C2CC/C(C)=C/CC[C@@](C)(O)[C@H]3CC[C@@](C)(O3)[C@H](C2=O)[C@@H]1O
InChIInChI=1S/C20H30O4/c1-12-6-5-10-19(3,23)15-9-11-20(4,24-15)16-17(21)13(2)14(8-7-12)18(16)22/h6,15-17,21,23H,5,7-11H2,1-4H3/b12-6+/t15-,16+,17-,19-,20-/m1/s1
InChIKeyQRTUGLKKOAKYGZ-GVAYZOFVSA-N
XLogP3.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one?
The IUPAC name of (1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one (CID 101485781) is (1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one.
What is the SMILES notation for (1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one?
The canonical SMILES for (1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one is CC1=C2CC/C(C)=C/CC[C@@](C)(O)[C@H]3CC[C@@](C)(O3)[C@H](C2=O)[C@@H]1O.
What is the InChIKey of (1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one?
The InChIKey is QRTUGLKKOAKYGZ-GVAYZOFVSA-N. The full InChI is InChI=1S/C20H30O4/c1-12-6-5-10-19(3,23)15-9-11-20(4,24-15)16-17(21)13(2)14(8-7-12)18(16)22/h6,15-17,21,23H,5,7-11H2,1-4H3/b12-6+/t15-,16+,17-,19-,20-/m1/s1.
What are the key properties of (1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one?
(1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one has a molecular weight of 334.46 g/mol, XLogP of 3.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,8E,12R,13R)-3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one is sourced from PubChem (CID 101485781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).