[1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate

C29H42O5 — CID 155108097

IUPAC[1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC(C)(O)C2COc2ccc3c(c2)OC(C)(C)CC=C3)CC1C
InChIInChI=1S/C29H42O5/c1-19-16-22-11-15-29(6,31)26(28(22,5)14-12-24(19)33-20(2)30)18-32-23-10-9-21-8-7-13-27(3,4)34-25(21)17-23/h7-10,17,19,22,24,26,31H,11-16,18H2,1-6H3
InChIKeyDIHWZERYFCXOKZ-UHFFFAOYSA-N
MW470.65 g/mol
LogP6.17
Rot. Bonds4

About [1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate

[1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate (PubChem CID 155108097) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is [1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate.

Molecular Properties

Compound Name[1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate
PubChem CID155108097
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name[1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC(C)(O)C2COc2ccc3c(c2)OC(C)(C)CC=C3)CC1C
InChIInChI=1S/C29H42O5/c1-19-16-22-11-15-29(6,31)26(28(22,5)14-12-24(19)33-20(2)30)18-32-23-10-9-21-8-7-13-27(3,4)34-25(21)17-23/h7-10,17,19,22,24,26,31H,11-16,18H2,1-6H3
InChIKeyDIHWZERYFCXOKZ-UHFFFAOYSA-N
XLogP6.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate?
The IUPAC name of [1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate (CID 155108097) is [1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate.
What is the SMILES notation for [1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate?
The canonical SMILES for [1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate is CC(=O)OC1CCC2(C)C(CCC(C)(O)C2COc2ccc3c(c2)OC(C)(C)CC=C3)CC1C.
What is the InChIKey of [1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate?
The InChIKey is DIHWZERYFCXOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O5/c1-19-16-22-11-15-29(6,31)26(28(22,5)14-12-24(19)33-20(2)30)18-32-23-10-9-21-8-7-13-27(3,4)34-25(21)17-23/h7-10,17,19,22,24,26,31H,11-16,18H2,1-6H3.
What are the key properties of [1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate?
[1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate has a molecular weight of 470.65 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,2-dimethyl-3H-1-benzoxepin-8-yl)oxymethyl]-2-hydroxy-2,6,9a-trimethyl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-7-yl] acetate is sourced from PubChem (CID 155108097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).