[4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate

C14H22O4 — CID 175420870

IUPAC[4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate
SMILESCCC(=O)OC1CC(CO)C2C=CCC2C1CO
InChIInChI=1S/C14H22O4/c1-2-14(17)18-13-6-9(7-15)10-4-3-5-11(10)12(13)8-16/h3-4,9-13,15-16H,2,5-8H2,1H3
InChIKeyPNCOCFSNGYZYJH-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.12
Rot. Bonds4

About [4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate

[4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate (PubChem CID 175420870) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate.

Molecular Properties

Compound Name[4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate
PubChem CID175420870
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate
SMILESCCC(=O)OC1CC(CO)C2C=CCC2C1CO
InChIInChI=1S/C14H22O4/c1-2-14(17)18-13-6-9(7-15)10-4-3-5-11(10)12(13)8-16/h3-4,9-13,15-16H,2,5-8H2,1H3
InChIKeyPNCOCFSNGYZYJH-UHFFFAOYSA-N
XLogP1.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate with MolForge

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Related Compounds

(Z)-7-[3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44315146
((3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl)oxy)acetaldehyde
CID 3085887
2R-Acetoxymethyl-1,3,5-trimethyl-4c-(3-methyl-2-buten-1-yl)-1c-cyclohexanol
CID 550209
(Z)-7-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 11075995
methyl (Z)-7-[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 11807694
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
(E)-7-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 13366740
(Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 13366744
(Z)-7-[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 51015417
7-[(1R,2R,3R,4S)-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 53713555
7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-3-enoic acid
CID 54003061
6-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
CID 54059124

Frequently Asked Questions

What is the IUPAC name of [4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate?
The IUPAC name of [4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate (CID 175420870) is [4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate.
What is the SMILES notation for [4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate?
The canonical SMILES for [4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate is CCC(=O)OC1CC(CO)C2C=CCC2C1CO.
What is the InChIKey of [4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate?
The InChIKey is PNCOCFSNGYZYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-14(17)18-13-6-9(7-15)10-4-3-5-11(10)12(13)8-16/h3-4,9-13,15-16H,2,5-8H2,1H3.
What are the key properties of [4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate?
[4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate has a molecular weight of 254.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,7-bis(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl] propanoate is sourced from PubChem (CID 175420870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).