(1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one

C15H22O3 — CID 14565881

IUPAC(1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
SMILESCC1(C)C[C@H]2C(=O)C(CO)=C3C[C@@H](O)[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H22O3/c1-14(2)5-8-11(6-14)15(3)10(4-12(15)17)9(7-16)13(8)18/h8,11-12,16-17H,4-7H2,1-3H3/t8-,11+,12-,15+/m1/s1
InChIKeyBIZNZTIDYPAEDE-JDSYJXLJSA-N
MW250.34 g/mol
LogP1.68
Rot. Bonds1

About (1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one

(1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one (PubChem CID 14565881) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
PubChem CID14565881
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
SMILESCC1(C)C[C@H]2C(=O)C(CO)=C3C[C@@H](O)[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H22O3/c1-14(2)5-8-11(6-14)15(3)10(4-12(15)17)9(7-16)13(8)18/h8,11-12,16-17H,4-7H2,1-3H3/t8-,11+,12-,15+/m1/s1
InChIKeyBIZNZTIDYPAEDE-JDSYJXLJSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one?
The IUPAC name of (1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one (CID 14565881) is (1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one.
What is the SMILES notation for (1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one?
The canonical SMILES for (1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one is CC1(C)C[C@H]2C(=O)C(CO)=C3C[C@@H](O)[C@]3(C)[C@H]2C1.
What is the InChIKey of (1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one?
The InChIKey is BIZNZTIDYPAEDE-JDSYJXLJSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2)5-8-11(6-14)15(3)10(4-12(15)17)9(7-16)13(8)18/h8,11-12,16-17H,4-7H2,1-3H3/t8-,11+,12-,15+/m1/s1.
What are the key properties of (1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one?
(1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one has a molecular weight of 250.34 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,7aS,7bR)-1-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one is sourced from PubChem (CID 14565881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).