14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one

C20H30O4 — CID 57122835

IUPAC14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
SMILESCC1=CCCC2(C)OC2C(=O)C2=CC(O)C(C)C(C)(CC1)C2(C)O
InChIInChI=1S/C20H30O4/c1-12-7-6-9-19(4)17(24-19)16(22)14-11-15(21)13(2)18(3,10-8-12)20(14,5)23/h7,11,13,15,17,21,23H,6,8-10H2,1-5H3
InChIKeyIXABPXZNFDNAMM-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.93
Rot. Bonds

About 14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one

14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one (PubChem CID 57122835) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one.

Molecular Properties

Compound Name14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
PubChem CID57122835
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
SMILESCC1=CCCC2(C)OC2C(=O)C2=CC(O)C(C)C(C)(CC1)C2(C)O
InChIInChI=1S/C20H30O4/c1-12-7-6-9-19(4)17(24-19)16(22)14-11-15(21)13(2)18(3,10-8-12)20(14,5)23/h7,11,13,15,17,21,23H,6,8-10H2,1-5H3
InChIKeyIXABPXZNFDNAMM-UHFFFAOYSA-N
XLogP2.93
TPSA70.06 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 ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The IUPAC name of 14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one (CID 57122835) is 14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one.
What is the SMILES notation for 14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The canonical SMILES for 14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one is CC1=CCCC2(C)OC2C(=O)C2=CC(O)C(C)C(C)(CC1)C2(C)O.
What is the InChIKey of 14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
The InChIKey is IXABPXZNFDNAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-12-7-6-9-19(4)17(24-19)16(22)14-11-15(21)13(2)18(3,10-8-12)20(14,5)23/h7,11,13,15,17,21,23H,6,8-10H2,1-5H3.
What are the key properties of 14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one?
14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one has a molecular weight of 334.46 g/mol, XLogP of 2.93, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one is sourced from PubChem (CID 57122835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).