(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate

C30H32O5 — CID 132582921

IUPAC(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate
SMILESCc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)C13CC4CC(CC(C4)C1)C3)CCC2(C)C
InChIInChI=1S/C30H32O5/c1-15-14-34-27-19-4-5-20-24(23(19)26(32)25(31)22(15)27)21(6-7-29(20,2)3)35-28(33)30-11-16-8-17(12-30)10-18(9-16)13-30/h4-5,14,16-18,21H,6-13H2,1-3H3
InChIKeyUCACEFKXWDRHDP-UHFFFAOYSA-N
MW472.58 g/mol
LogP6.51
Rot. Bonds2

About (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate

(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate (PubChem CID 132582921) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate
PubChem CID132582921
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Name(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate
SMILESCc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)C13CC4CC(CC(C4)C1)C3)CCC2(C)C
InChIInChI=1S/C30H32O5/c1-15-14-34-27-19-4-5-20-24(23(19)26(32)25(31)22(15)27)21(6-7-29(20,2)3)35-28(33)30-11-16-8-17(12-30)10-18(9-16)13-30/h4-5,14,16-18,21H,6-13H2,1-3H3
InChIKeyUCACEFKXWDRHDP-UHFFFAOYSA-N
XLogP6.51
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate
CID 62705854
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 132582922
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate
CID 62706199
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
6-(methoxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 121263954
(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 11056055
(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 91824805
3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione
CID 101001461
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate
CID 118563493
[4-(4-methylphenoxy)phenyl] tricyclo[3.3.1.03,7]nonane-1-carboxylate
CID 163967675

Frequently Asked Questions

What is the IUPAC name of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate?
The IUPAC name of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate (CID 132582921) is (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate.
What is the SMILES notation for (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate?
The canonical SMILES for (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate is Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)C13CC4CC(CC(C4)C1)C3)CCC2(C)C.
What is the InChIKey of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate?
The InChIKey is UCACEFKXWDRHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O5/c1-15-14-34-27-19-4-5-20-24(23(19)26(32)25(31)22(15)27)21(6-7-29(20,2)3)35-28(33)30-11-16-8-17(12-30)10-18(9-16)13-30/h4-5,14,16-18,21H,6-13H2,1-3H3.
What are the key properties of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate?
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate is sourced from PubChem (CID 132582921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).