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

C27H40O5 — CID 145001021

IUPACoxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILESCCCCCCCCC1C2Cc3cccc(OCC(=O)OC4CCOC4)c3CC2C[C@H]1O
InChIInChI=1S/C27H40O5/c1-2-3-4-5-6-7-10-22-23-14-19-9-8-11-26(24(19)15-20(23)16-25(22)28)31-18-27(29)32-21-12-13-30-17-21/h8-9,11,20-23,25,28H,2-7,10,12-18H2,1H3/t20?,21?,22?,23?,25-/m1/s1
InChIKeyOOZQIURFWFEAHG-WNHYIRCFSA-N
MW444.61 g/mol
LogP4.86
Rot. Bonds11

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

oxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 145001021) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is oxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

Compound Nameoxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
PubChem CID145001021
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Nameoxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILESCCCCCCCCC1C2Cc3cccc(OCC(=O)OC4CCOC4)c3CC2C[C@H]1O
InChIInChI=1S/C27H40O5/c1-2-3-4-5-6-7-10-22-23-14-19-9-8-11-26(24(19)15-20(23)16-25(22)28)31-18-27(29)32-21-12-13-30-17-21/h8-9,11,20-23,25,28H,2-7,10,12-18H2,1H3/t20?,21?,22?,23?,25-/m1/s1
InChIKeyOOZQIURFWFEAHG-WNHYIRCFSA-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'}

Analyze oxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 123882256
[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,9aR)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 177223235
octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 145001014
methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 59773112
methyl 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-cyclopentyloxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 90289912
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
3-[3-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]prop-1-en-2-yloxy]pentanamide
CID 144530197
[(2S)-3-methylbutan-2-yl] 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 118147650
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 135139758
[4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[[(1S,3aR,9aR)-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 177223232
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
[4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl] 2-[[(1S,3aR,9aR)-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;6-(hydroxymethyl)oxane-2,4,5-triol
CID 177223243

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The IUPAC name of 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) is oxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-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-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The canonical SMILES for oxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCCCCCC1C2Cc3cccc(OCC(=O)OC4CCOC4)c3CC2C[C@H]1O.
What is the InChIKey of oxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The InChIKey is OOZQIURFWFEAHG-WNHYIRCFSA-N. The full InChI is InChI=1S/C27H40O5/c1-2-3-4-5-6-7-10-22-23-14-19-9-8-11-26(24(19)15-20(23)16-25(22)28)31-18-27(29)32-21-12-13-30-17-21/h8-9,11,20-23,25,28H,2-7,10,12-18H2,1H3/t20?,21?,22?,23?,25-/m1/s1.
What are the key properties of oxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
oxolan-3-yl 2-[[(2R)-2-hydroxy-1-octyl-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-[[(2R)-2-hydroxy-1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 145001021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).