(1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol

C13H22O3 — CID 164674974

IUPAC(1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol
SMILESC=CC[C@@H]1[C@@H](CCC2(O)CC2)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C13H22O3/c1-2-3-9-10(12(15)8-11(9)14)4-5-13(16)6-7-13/h2,9-12,14-16H,1,3-8H2/t9-,10-,11+,12+/m1/s1
InChIKeyHJZZJEFQJUHUFT-WYUUTHIRSA-N
MW226.32 g/mol
LogP1.23
Rot. Bonds5

About (1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol

(1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol (PubChem CID 164674974) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol
PubChem CID164674974
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol
SMILESC=CC[C@@H]1[C@@H](CCC2(O)CC2)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C13H22O3/c1-2-3-9-10(12(15)8-11(9)14)4-5-13(16)6-7-13/h2,9-12,14-16H,1,3-8H2/t9-,10-,11+,12+/m1/s1
InChIKeyHJZZJEFQJUHUFT-WYUUTHIRSA-N
XLogP1.23
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol?
The IUPAC name of (1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol (CID 164674974) is (1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol.
What is the SMILES notation for (1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol?
The canonical SMILES for (1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol is C=CC[C@@H]1[C@@H](CCC2(O)CC2)[C@@H](O)C[C@@H]1O.
What is the InChIKey of (1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol?
The InChIKey is HJZZJEFQJUHUFT-WYUUTHIRSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-3-9-10(12(15)8-11(9)14)4-5-13(16)6-7-13/h2,9-12,14-16H,1,3-8H2/t9-,10-,11+,12+/m1/s1.
What are the key properties of (1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol?
(1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol has a molecular weight of 226.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-4-[2-(1-hydroxycyclopropyl)ethyl]-5-prop-2-enylcyclopentane-1,3-diol is sourced from PubChem (CID 164674974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).