(1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one

C20H30O4 — CID 11244543

IUPAC(1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
SMILESCC1=C2CC[C@H](C)[C@H]3CC[C@](C)(O)[C@H](CC/C(C)=C/[C@@H]2OC1=O)O3
InChIInChI=1S/C20H30O4/c1-12-5-8-18-20(4,22)10-9-16(23-18)13(2)6-7-15-14(3)19(21)24-17(15)11-12/h11,13,16-18,22H,5-10H2,1-4H3/b12-11+/t13-,16+,17-,18-,20-/m0/s1
InChIKeyUIXXPUQGCNBHRT-AYZKVQOUSA-N
MW334.46 g/mol
LogP3.68
Rot. Bonds

About (1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one

(1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one (PubChem CID 11244543) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one.

Molecular Properties

Compound Name(1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
PubChem CID11244543
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
SMILESCC1=C2CC[C@H](C)[C@H]3CC[C@](C)(O)[C@H](CC/C(C)=C/[C@@H]2OC1=O)O3
InChIInChI=1S/C20H30O4/c1-12-5-8-18-20(4,22)10-9-16(23-18)13(2)6-7-15-14(3)19(21)24-17(15)11-12/h11,13,16-18,22H,5-10H2,1-4H3/b12-11+/t13-,16+,17-,18-,20-/m0/s1
InChIKeyUIXXPUQGCNBHRT-AYZKVQOUSA-N
XLogP3.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one?
The IUPAC name of (1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one (CID 11244543) is (1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one.
What is the SMILES notation for (1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one?
The canonical SMILES for (1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one is CC1=C2CC[C@H](C)[C@H]3CC[C@](C)(O)[C@H](CC/C(C)=C/[C@@H]2OC1=O)O3.
What is the InChIKey of (1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one?
The InChIKey is UIXXPUQGCNBHRT-AYZKVQOUSA-N. The full InChI is InChI=1S/C20H30O4/c1-12-5-8-18-20(4,22)10-9-16(23-18)13(2)6-7-15-14(3)19(21)24-17(15)11-12/h11,13,16-18,22H,5-10H2,1-4H3/b12-11+/t13-,16+,17-,18-,20-/m0/s1.
What are the key properties of (1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one?
(1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one has a molecular weight of 334.46 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one is sourced from PubChem (CID 11244543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).