(1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol

C11H18O3 — CID 11194960

IUPAC(1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol
SMILESCC[C@H](O)[C@@H]1C[C@H]2CC=C(CO)[C@H]2O1
InChIInChI=1S/C11H18O3/c1-2-9(13)10-5-7-3-4-8(6-12)11(7)14-10/h4,7,9-13H,2-3,5-6H2,1H3/t7-,9+,10+,11+/m1/s1
InChIKeyPXDHCJKQXWSQSU-PXIYARARSA-N
MW198.26 g/mol
LogP0.85
Rot. Bonds3

About (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol

(1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol (PubChem CID 11194960) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol
PubChem CID11194960
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol
SMILESCC[C@H](O)[C@@H]1C[C@H]2CC=C(CO)[C@H]2O1
InChIInChI=1S/C11H18O3/c1-2-9(13)10-5-7-3-4-8(6-12)11(7)14-10/h4,7,9-13H,2-3,5-6H2,1H3/t7-,9+,10+,11+/m1/s1
InChIKeyPXDHCJKQXWSQSU-PXIYARARSA-N
XLogP0.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol
CID 122196277
Nerolidol Impurity 4
CID 76958197
[(1R,5R,7R)-4,7-dimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-yl]methanol
CID 90476648
Nerolidol Impurity 5
CID 141258656
(1R,6S)-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylcyclohex-2-en-1-ol
CID 101708810
7,10-Epoxy-2,6,10-trimethyl-dodeca-2,11-dien-6-ol B
CID 6429101
(3aS,7R,7aR)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-7-ol
CID 71525224
(3R,5R)-5-[(E)-4-hydroxybut-2-en-2-yl]-2,2-dimethyloxolan-3-ol
CID 10702711
(3S,5R)-5-[(E)-4-hydroxybut-2-en-2-yl]-2,2-dimethyloxolan-3-ol
CID 10773904
(1S,2S,5Z,9R,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,10-diene-2,9-diol
CID 53495362
(1S,2S,5Z,9S,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,10-diene-2,9-diol
CID 53495364
(1S,2S,5Z,8Z,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol
CID 53495637

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol?
The IUPAC name of (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol (CID 11194960) is (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol.
What is the SMILES notation for (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol?
The canonical SMILES for (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol is CC[C@H](O)[C@@H]1C[C@H]2CC=C(CO)[C@H]2O1.
What is the InChIKey of (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol?
The InChIKey is PXDHCJKQXWSQSU-PXIYARARSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-9(13)10-5-7-3-4-8(6-12)11(7)14-10/h4,7,9-13H,2-3,5-6H2,1H3/t7-,9+,10+,11+/m1/s1.
What are the key properties of (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol?
(1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol has a molecular weight of 198.26 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol is sourced from PubChem (CID 11194960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).