methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate

C23H32O5 — CID 162848689

IUPACmethyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate
SMILESC=C(C)C1CCC(C)(O)C2Oc3c(C(=O)OC)c(CCCCC)cc(O)c3C12
InChIInChI=1S/C23H32O5/c1-6-7-8-9-14-12-16(24)19-18-15(13(2)3)10-11-23(4,26)21(18)28-20(19)17(14)22(25)27-5/h12,15,18,21,24,26H,2,6-11H2,1,3-5H3
InChIKeyHULWPVGCNGVHFZ-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.49
Rot. Bonds6

About methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate

methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate (PubChem CID 162848689) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate
PubChem CID162848689
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate
SMILESC=C(C)C1CCC(C)(O)C2Oc3c(C(=O)OC)c(CCCCC)cc(O)c3C12
InChIInChI=1S/C23H32O5/c1-6-7-8-9-14-12-16(24)19-18-15(13(2)3)10-11-23(4,26)21(18)28-20(19)17(14)22(25)27-5/h12,15,18,21,24,26H,2,6-11H2,1,3-5H3
InChIKeyHULWPVGCNGVHFZ-UHFFFAOYSA-N
XLogP4.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-2-carboxylic acid;(1R,9R,14R)-3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 163856006
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338
(5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one
CID 161372351
CID 160532095
CID 160532095
(5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene
CID 167642345
(5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 164988401
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
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
methyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoate
CID 138457044
ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate
CID 167362663
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658

Frequently Asked Questions

What is the IUPAC name of methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate?
The IUPAC name of methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate (CID 162848689) is methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate.
What is the SMILES notation for methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate?
The canonical SMILES for methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate is C=C(C)C1CCC(C)(O)C2Oc3c(C(=O)OC)c(CCCCC)cc(O)c3C12.
What is the InChIKey of methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate?
The InChIKey is HULWPVGCNGVHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-6-7-8-9-14-12-16(24)19-18-15(13(2)3)10-11-23(4,26)21(18)28-20(19)17(14)22(25)27-5/h12,15,18,21,24,26H,2,6-11H2,1,3-5H3.
What are the key properties of methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate?
methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate is sourced from PubChem (CID 162848689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).