(3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C10H16O3 — CID 22828472

IUPAC(3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCOCC1C(O)C[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C10H16O3/c1-13-5-9-8-4-7(11)2-6(8)3-10(9)12/h6,8-10,12H,2-5H2,1H3/t6-,8-,9?,10?/m1/s1
InChIKeyARZSZIWVCYGYRM-NCZCVBHQSA-N
MW184.23 g/mol
LogP0.61
Rot. Bonds2

About (3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 22828472) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID22828472
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCOCC1C(O)C[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C10H16O3/c1-13-5-9-8-4-7(11)2-6(8)3-10(9)12/h6,8-10,12H,2-5H2,1H3/t6-,8-,9?,10?/m1/s1
InChIKeyARZSZIWVCYGYRM-NCZCVBHQSA-N
XLogP0.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 22828472) is (3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is COCC1C(O)C[C@H]2CC(=O)C[C@@H]12.
What is the InChIKey of (3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is ARZSZIWVCYGYRM-NCZCVBHQSA-N. The full InChI is InChI=1S/C10H16O3/c1-13-5-9-8-4-7(11)2-6(8)3-10(9)12/h6,8-10,12H,2-5H2,1H3/t6-,8-,9?,10?/m1/s1.
What are the key properties of (3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 184.23 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 22828472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).