(2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate

C17H26O4 — CID 74052278

IUPAC(2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate
SMILESCC(=O)OC1C(C)=CC2(C)C(=CC(O)CC2C)CCC1O
InChIInChI=1S/C17H26O4/c1-10-9-17(4)11(2)7-14(19)8-13(17)5-6-15(20)16(10)21-12(3)18/h8-9,11,14-16,19-20H,5-7H2,1-4H3
InChIKeyYXIHIUFDGHGIME-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.35
Rot. Bonds1

About (2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate

(2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate (PubChem CID 74052278) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate.

Molecular Properties

Compound Name(2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate
PubChem CID74052278
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate
SMILESCC(=O)OC1C(C)=CC2(C)C(=CC(O)CC2C)CCC1O
InChIInChI=1S/C17H26O4/c1-10-9-17(4)11(2)7-14(19)8-13(17)5-6-15(20)16(10)21-12(3)18/h8-9,11,14-16,19-20H,5-7H2,1-4H3
InChIKeyYXIHIUFDGHGIME-UHFFFAOYSA-N
XLogP2.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate?
The IUPAC name of (2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate (CID 74052278) is (2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate.
What is the SMILES notation for (2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate?
The canonical SMILES for (2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate is CC(=O)OC1C(C)=CC2(C)C(=CC(O)CC2C)CCC1O.
What is the InChIKey of (2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate?
The InChIKey is YXIHIUFDGHGIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-10-9-17(4)11(2)7-14(19)8-13(17)5-6-15(20)16(10)21-12(3)18/h8-9,11,14-16,19-20H,5-7H2,1-4H3.
What are the key properties of (2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate?
(2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate has a molecular weight of 294.39 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate is sourced from PubChem (CID 74052278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).