[(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate

C29H48O3 — CID 135073265

IUPAC[(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1)CO[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C2
InChIInChI=1S/C29H48O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-29(7)19-28-24(5)17-27(32-25(6)30)18-26(28)20-31-29/h17-18,21-23H,8-16,19-20H2,1-7H3/t22-,23-,29-/m1/s1
InChIKeyXSTXZASUCKERKQ-VDWGHMIBSA-N
MW444.70 g/mol
LogP8.19
Rot. Bonds13

About [(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate

[(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate (PubChem CID 135073265) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is [(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate.

Molecular Properties

Compound Name[(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate
PubChem CID135073265
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name[(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1)CO[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C2
InChIInChI=1S/C29H48O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-29(7)19-28-24(5)17-27(32-25(6)30)18-26(28)20-31-29/h17-18,21-23H,8-16,19-20H2,1-7H3/t22-,23-,29-/m1/s1
InChIKeyXSTXZASUCKERKQ-VDWGHMIBSA-N
XLogP8.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate?
The IUPAC name of [(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate (CID 135073265) is [(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate.
What is the SMILES notation for [(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate?
The canonical SMILES for [(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate is CC(=O)Oc1cc(C)c2c(c1)CO[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C2.
What is the InChIKey of [(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate?
The InChIKey is XSTXZASUCKERKQ-VDWGHMIBSA-N. The full InChI is InChI=1S/C29H48O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-29(7)19-28-24(5)17-27(32-25(6)30)18-26(28)20-31-29/h17-18,21-23H,8-16,19-20H2,1-7H3/t22-,23-,29-/m1/s1.
What are the key properties of [(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate?
[(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate has a molecular weight of 444.70 g/mol, XLogP of 8.19, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate is sourced from PubChem (CID 135073265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).