(1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol

C11H20O3 — CID 10420329

IUPAC(1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol
SMILESCO[C@@H]1CC[C@]2(CCO)[C@H](O)CC[C@H]12
InChIInChI=1S/C11H20O3/c1-14-9-4-5-11(6-7-12)8(9)2-3-10(11)13/h8-10,12-13H,2-7H2,1H3/t8-,9-,10-,11-/m1/s1
InChIKeyQSPPMUNITTXCAT-GWOFURMSSA-N
MW200.28 g/mol
LogP0.93
Rot. Bonds3

About (1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol

(1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol (PubChem CID 10420329) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol
PubChem CID10420329
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol
SMILESCO[C@@H]1CC[C@]2(CCO)[C@H](O)CC[C@H]12
InChIInChI=1S/C11H20O3/c1-14-9-4-5-11(6-7-12)8(9)2-3-10(11)13/h8-10,12-13H,2-7H2,1H3/t8-,9-,10-,11-/m1/s1
InChIKeyQSPPMUNITTXCAT-GWOFURMSSA-N
XLogP0.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol?
The IUPAC name of (1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol (CID 10420329) is (1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol.
What is the SMILES notation for (1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol?
The canonical SMILES for (1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol is CO[C@@H]1CC[C@]2(CCO)[C@H](O)CC[C@H]12.
What is the InChIKey of (1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol?
The InChIKey is QSPPMUNITTXCAT-GWOFURMSSA-N. The full InChI is InChI=1S/C11H20O3/c1-14-9-4-5-11(6-7-12)8(9)2-3-10(11)13/h8-10,12-13H,2-7H2,1H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of (1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol?
(1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol has a molecular weight of 200.28 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,6aR)-6a-(2-hydroxyethyl)-4-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalen-1-ol is sourced from PubChem (CID 10420329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).