oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

C27H40O5 — CID 123882256

IUPACoxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILESCCCCCC(O)CCC1CCC2Cc3c(cccc3OCC(=O)OC3CCOC3)CC12
InChIInChI=1S/C27H40O5/c1-2-3-4-7-22(28)12-11-19-9-10-21-16-25-20(15-24(19)21)6-5-8-26(25)31-18-27(29)32-23-13-14-30-17-23/h5-6,8,19,21-24,28H,2-4,7,9-18H2,1H3
InChIKeyPXUIKGBDZSVKQA-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.86
Rot. Bonds11

About oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 123882256) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

Compound Nameoxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
PubChem CID123882256
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Nameoxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILESCCCCCC(O)CCC1CCC2Cc3c(cccc3OCC(=O)OC3CCOC3)CC12
InChIInChI=1S/C27H40O5/c1-2-3-4-7-22(28)12-11-19-9-10-21-16-25-20(15-24(19)21)6-5-8-26(25)31-18-27(29)32-23-13-14-30-17-23/h5-6,8,19,21-24,28H,2-4,7,9-18H2,1H3
InChIKeyPXUIKGBDZSVKQA-UHFFFAOYSA-N
XLogP4.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156644886
2-[[(1R,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 144530157
2-[[(1R,3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 134293815
2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol
CID 144642167
oxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 145001021
benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate
CID 155445021
2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate
CID 155132351
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-(oxane-4-carbonyloxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634675
methanol;(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate
CID 144668405
2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
2-[[(1R,2R,3aS,9aS)-2-(2-ethoxyacetyl)oxy-1-[(3S)-3-hydroxydodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634712
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-pentanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634708

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The IUPAC name of oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 123882256) is oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.
What is the SMILES notation for oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The canonical SMILES for oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCCC(O)CCC1CCC2Cc3c(cccc3OCC(=O)OC3CCOC3)CC12.
What is the InChIKey of oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The InChIKey is PXUIKGBDZSVKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O5/c1-2-3-4-7-22(28)12-11-19-9-10-21-16-25-20(15-24(19)21)6-5-8-26(25)31-18-27(29)32-23-13-14-30-17-23/h5-6,8,19,21-24,28H,2-4,7,9-18H2,1H3.
What are the key properties of oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 444.61 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 123882256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).