2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid

C20H28O5 — CID 75152006

IUPAC2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid
SMILESCC1(CC(=O)O)CCC2(O)C(=CC3OC(=O)C4(C)CCCC2(C)C34)C1
InChIInChI=1S/C20H28O5/c1-17(11-14(21)22)7-8-20(24)12(10-17)9-13-15-18(2,16(23)25-13)5-4-6-19(15,20)3/h9,13,15,24H,4-8,10-11H2,1-3H3,(H,21,22)
InChIKeyXFTJQOUMCHXWOF-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.06
Rot. Bonds2

About 2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid

2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid (PubChem CID 75152006) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid
PubChem CID75152006
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid
SMILESCC1(CC(=O)O)CCC2(O)C(=CC3OC(=O)C4(C)CCCC2(C)C34)C1
InChIInChI=1S/C20H28O5/c1-17(11-14(21)22)7-8-20(24)12(10-17)9-13-15-18(2,16(23)25-13)5-4-6-19(15,20)3/h9,13,15,24H,4-8,10-11H2,1-3H3,(H,21,22)
InChIKeyXFTJQOUMCHXWOF-UHFFFAOYSA-N
XLogP3.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate
CID 162851174
(1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione
CID 100933729
(1S,6S,9R,12S)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 10425124
(3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one
CID 14705520
(1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 59954396
(1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one
CID 132604961
(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione
CID 177420299
2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid
CID 142927920
(1S,4S,8R,9S,12R)-4,8,10-trimethyl-9-[2-(5-oxo-2H-furan-4-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one
CID 163028286
2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid
CID 11160387
(1S,4S,8R,9R,10S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 162845938
(6aR,7S,10aS,10bS)-10b-hydroxy-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylic acid
CID 10708921

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid?
The IUPAC name of 2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid (CID 75152006) is 2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid.
What is the SMILES notation for 2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid?
The canonical SMILES for 2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid is CC1(CC(=O)O)CCC2(O)C(=CC3OC(=O)C4(C)CCCC2(C)C34)C1.
What is the InChIKey of 2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid?
The InChIKey is XFTJQOUMCHXWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-17(11-14(21)22)7-8-20(24)12(10-17)9-13-15-18(2,16(23)25-13)5-4-6-19(15,20)3/h9,13,15,24H,4-8,10-11H2,1-3H3,(H,21,22).
What are the key properties of 2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid?
2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid has a molecular weight of 348.44 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid is sourced from PubChem (CID 75152006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).