(6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate

C23H32O3 — CID 162788270

IUPAC(6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate
SMILESCCCCCc1cc(OC(C)=O)cc2c1C(C)(C)C1=CCC(C)CC1O2
InChIInChI=1S/C23H32O3/c1-6-7-8-9-17-13-18(25-16(3)24)14-21-22(17)23(4,5)19-11-10-15(2)12-20(19)26-21/h11,13-15,20H,6-10,12H2,1-5H3
InChIKeyAOEQFMLAFUZCHK-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.74
Rot. Bonds5

About (6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate

(6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate (PubChem CID 162788270) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate.

Molecular Properties

Compound Name(6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate
PubChem CID162788270
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate
SMILESCCCCCc1cc(OC(C)=O)cc2c1C(C)(C)C1=CCC(C)CC1O2
InChIInChI=1S/C23H32O3/c1-6-7-8-9-17-13-18(25-16(3)24)14-21-22(17)23(4,5)19-11-10-15(2)12-20(19)26-21/h11,13-15,20H,6-10,12H2,1-5H3
InChIKeyAOEQFMLAFUZCHK-UHFFFAOYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate?
The IUPAC name of (6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate (CID 162788270) is (6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate.
What is the SMILES notation for (6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate?
The canonical SMILES for (6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate is CCCCCc1cc(OC(C)=O)cc2c1C(C)(C)C1=CCC(C)CC1O2.
What is the InChIKey of (6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate?
The InChIKey is AOEQFMLAFUZCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-6-7-8-9-17-13-18(25-16(3)24)14-21-22(17)23(4,5)19-11-10-15(2)12-20(19)26-21/h11,13-15,20H,6-10,12H2,1-5H3.
What are the key properties of (6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate?
(6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate has a molecular weight of 356.51 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,9,9-trimethyl-1-pentyl-5,6,7,10a-tetrahydroxanthen-3-yl) acetate is sourced from PubChem (CID 162788270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).