[2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C27H44O3 — CID 118087548

About [2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 118087548) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is [2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
• PubChem CID: 118087548
• Molecular Formula: C27H44O3
• Molecular Weight: 416.65 g/mol
• Exact Mass: 416.33
• IUPAC Name: [2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
• SMILES: CC[C@@](C)(CCC1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)CC(C)C(C)C
• InChI: InChI=1S/C27H44O3/c1-11-26(9,16-18(4)17(2)3)14-15-27(10)13-12-23-21(7)24(29-22(8)28)19(5)20(6)25(23)30-27/h17-18H,11-16H2,1-10H3/t18?,26-,27?/m0/s1
• InChIKey: RSULQMQSZWDHCP-BFNCGDNDSA-N
• XLogP: 7.50
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.65
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?

The IUPAC name of [2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 118087548) is [2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

What is the SMILES notation for [2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?

The canonical SMILES for [2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CC[C@@](C)(CCC1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)CC(C)C(C)C.

What is the InChIKey of [2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?

The InChIKey is RSULQMQSZWDHCP-BFNCGDNDSA-N. The full InChI is InChI=1S/C27H44O3/c1-11-26(9,16-18(4)17(2)3)14-15-27(10)13-12-23-21(7)24(29-22(8)28)19(5)20(6)25(23)30-27/h17-18H,11-16H2,1-10H3/t18?,26-,27?/m0/s1.

What are the key properties of [2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?

[2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 416.65 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 118087548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).