[(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate

C24H36O3 — CID 145191703

IUPAC[(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(C)(C)CCCC)O2
InChIInChI=1S/C24H36O3/c1-10-11-13-23(7,8)24(9)14-12-19-18(6)20(26-22(25)15(2)3)16(4)17(5)21(19)27-24/h2,10-14H2,1,3-9H3/t24-/m0/s1
InChIKeyNVPNMOJFWZDVSA-DEOSSOPVSA-N
MW372.55 g/mol
LogP6.39
Rot. Bonds6

About [(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate

[(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate (PubChem CID 145191703) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate
PubChem CID145191703
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name[(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(C)(C)CCCC)O2
InChIInChI=1S/C24H36O3/c1-10-11-13-23(7,8)24(9)14-12-19-18(6)20(26-22(25)15(2)3)16(4)17(5)21(19)27-24/h2,10-14H2,1,3-9H3/t24-/m0/s1
InChIKeyNVPNMOJFWZDVSA-DEOSSOPVSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate?
The IUPAC name of [(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate (CID 145191703) is [(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(C)(C)CCCC)O2.
What is the InChIKey of [(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate?
The InChIKey is NVPNMOJFWZDVSA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H36O3/c1-10-11-13-23(7,8)24(9)14-12-19-18(6)20(26-22(25)15(2)3)16(4)17(5)21(19)27-24/h2,10-14H2,1,3-9H3/t24-/m0/s1.
What are the key properties of [(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate?
[(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate has a molecular weight of 372.55 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,5,7,8-tetramethyl-2-(2-methylhexan-2-yl)-3,4-dihydrochromen-6-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 145191703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).