trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate

C23H32O4 — CID 164771338

IUPACtrideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
SMILES[2H]C([2H])([2H])OC(=O)c1c(CCCCC)cc(O)c(C2C=C(C)CC[C@H]2C(=C)C)c1O
InChIInChI=1S/C23H32O4/c1-6-7-8-9-16-13-19(24)21(22(25)20(16)23(26)27-5)18-12-15(4)10-11-17(18)14(2)3/h12-13,17-18,24-25H,2,6-11H2,1,3-5H3/t17-,18?/m0/s1/i5D3
InChIKeyGSBCCWIIKCFQKI-AZJRZPQOSA-N
MW375.52 g/mol
LogP5.63
Rot. Bonds8

About trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate

trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate (PubChem CID 164771338) has the molecular formula C23H32O4 and a molecular weight of 375.52 g/mol. Its IUPAC name is trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate.

Molecular Properties

Compound Nametrideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
PubChem CID164771338
Molecular FormulaC23H32O4
Molecular Weight375.52 g/mol
Exact Mass375.25
IUPAC Nametrideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
SMILES[2H]C([2H])([2H])OC(=O)c1c(CCCCC)cc(O)c(C2C=C(C)CC[C@H]2C(=C)C)c1O
InChIInChI=1S/C23H32O4/c1-6-7-8-9-16-13-19(24)21(22(25)20(16)23(26)27-5)18-12-15(4)10-11-17(18)14(2)3/h12-13,17-18,24-25H,2,6-11H2,1,3-5H3/t17-,18?/m0/s1/i5D3
InChIKeyGSBCCWIIKCFQKI-AZJRZPQOSA-N
XLogP5.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate
CID 167362663
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
hexyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 170365325
methyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoate
CID 138457044
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate
CID 163592717
CID 160532095
CID 160532095
2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 129189725
N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide
CID 159357884
2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide
CID 166826242
4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 10453172
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate?
The IUPAC name of trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate (CID 164771338) is trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate.
What is the SMILES notation for trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate?
The canonical SMILES for trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate is [2H]C([2H])([2H])OC(=O)c1c(CCCCC)cc(O)c(C2C=C(C)CC[C@H]2C(=C)C)c1O.
What is the InChIKey of trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate?
The InChIKey is GSBCCWIIKCFQKI-AZJRZPQOSA-N. The full InChI is InChI=1S/C23H32O4/c1-6-7-8-9-16-13-19(24)21(22(25)20(16)23(26)27-5)18-12-15(4)10-11-17(18)14(2)3/h12-13,17-18,24-25H,2,6-11H2,1,3-5H3/t17-,18?/m0/s1/i5D3.
What are the key properties of trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate?
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate has a molecular weight of 375.52 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate is sourced from PubChem (CID 164771338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).