methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C29H34O4 — CID 67814944

IUPACmethyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(C5=C(C)CCCC5(C)C)cccc43)ccc21
InChIInChI=1S/C29H34O4/c1-18-7-6-14-29(2,3)28(18)24-9-5-8-23-22(24)12-13-25(23)33-20-10-11-21-19(15-27(30)31-4)17-32-26(21)16-20/h5,8-11,16,19,25H,6-7,12-15,17H2,1-4H3/t19-,25-/m1/s1
InChIKeyHLQYXSQAJAJBQQ-KBMIEXCESA-N
MW446.59 g/mol
LogP6.78
Rot. Bonds5

About methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67814944) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67814944
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(C5=C(C)CCCC5(C)C)cccc43)ccc21
InChIInChI=1S/C29H34O4/c1-18-7-6-14-29(2,3)28(18)24-9-5-8-23-22(24)12-13-25(23)33-20-10-11-21-19(15-27(30)31-4)17-32-26(21)16-20/h5,8-11,16,19,25H,6-7,12-15,17H2,1-4H3/t19-,25-/m1/s1
InChIKeyHLQYXSQAJAJBQQ-KBMIEXCESA-N
XLogP6.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67814944) is methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(C5=C(C)CCCC5(C)C)cccc43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is HLQYXSQAJAJBQQ-KBMIEXCESA-N. The full InChI is InChI=1S/C29H34O4/c1-18-7-6-14-29(2,3)28(18)24-9-5-8-23-22(24)12-13-25(23)33-20-10-11-21-19(15-27(30)31-4)17-32-26(21)16-20/h5,8-11,16,19,25H,6-7,12-15,17H2,1-4H3/t19-,25-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 446.59 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-(2,6,6-trimethylcyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67814944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).