(2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one

C22H32O3 — CID 11221641

IUPAC(2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one
SMILESCC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CC=CC[C@H]3C(=O)[C@@H](CC1)C2(C)C
InChIInChI=1S/C22H32O3/c1-13-10-11-14-17(23)15-9-7-8-12-22(15,6)19-18(16(13)20(14,2)3)24-21(4,5)25-19/h7-8,14-15,18-19H,9-12H2,1-6H3/t14-,15+,18-,19+,22-/m1/s1
InChIKeyFJVUBZWODSDDLD-MUYGHKMISA-N
MW344.50 g/mol
LogP4.81
Rot. Bonds

About (2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one

(2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one (PubChem CID 11221641) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one.

Molecular Properties

Compound Name(2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one
PubChem CID11221641
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one
SMILESCC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CC=CC[C@H]3C(=O)[C@@H](CC1)C2(C)C
InChIInChI=1S/C22H32O3/c1-13-10-11-14-17(23)15-9-7-8-12-22(15,6)19-18(16(13)20(14,2)3)24-21(4,5)25-19/h7-8,14-15,18-19H,9-12H2,1-6H3/t14-,15+,18-,19+,22-/m1/s1
InChIKeyFJVUBZWODSDDLD-MUYGHKMISA-N
XLogP4.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one?
The IUPAC name of (2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one (CID 11221641) is (2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one.
What is the SMILES notation for (2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one?
The canonical SMILES for (2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one is CC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CC=CC[C@H]3C(=O)[C@@H](CC1)C2(C)C.
What is the InChIKey of (2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one?
The InChIKey is FJVUBZWODSDDLD-MUYGHKMISA-N. The full InChI is InChI=1S/C22H32O3/c1-13-10-11-14-17(23)15-9-7-8-12-22(15,6)19-18(16(13)20(14,2)3)24-21(4,5)25-19/h7-8,14-15,18-19H,9-12H2,1-6H3/t14-,15+,18-,19+,22-/m1/s1.
What are the key properties of (2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one?
(2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one has a molecular weight of 344.50 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R,12R,14S)-4,4,7,17,18,18-hexamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadeca-1(17),9-dien-13-one is sourced from PubChem (CID 11221641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).