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

C15H20O3 — CID 139590000

IUPAC(2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
SMILESCC1=C2[C@H](O)C[C@]2(C)[C@H]2C[C@](C)(CO)C=C2C1=O
InChIInChI=1S/C15H20O3/c1-8-12-11(17)6-15(12,3)10-5-14(2,7-16)4-9(10)13(8)18/h4,10-11,16-17H,5-7H2,1-3H3/t10-,11+,14+,15+/m0/s1
InChIKeyQLVJIBPBOYHQMU-RBDSIQFVSA-N
MW248.32 g/mol
LogP1.60
Rot. Bonds1

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

(2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one (PubChem CID 139590000) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
PubChem CID139590000
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
SMILESCC1=C2[C@H](O)C[C@]2(C)[C@H]2C[C@](C)(CO)C=C2C1=O
InChIInChI=1S/C15H20O3/c1-8-12-11(17)6-15(12,3)10-5-14(2,7-16)4-9(10)13(8)18/h4,10-11,16-17H,5-7H2,1-3H3/t10-,11+,14+,15+/m0/s1
InChIKeyQLVJIBPBOYHQMU-RBDSIQFVSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one?
The IUPAC name of (2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one (CID 139590000) is (2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one.
What is the SMILES notation for (2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one?
The canonical SMILES for (2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one is CC1=C2[C@H](O)C[C@]2(C)[C@H]2C[C@](C)(CO)C=C2C1=O.
What is the InChIKey of (2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one?
The InChIKey is QLVJIBPBOYHQMU-RBDSIQFVSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-12-11(17)6-15(12,3)10-5-14(2,7-16)4-9(10)13(8)18/h4,10-11,16-17H,5-7H2,1-3H3/t10-,11+,14+,15+/m0/s1.
What are the key properties of (2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one?
(2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one has a molecular weight of 248.32 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7aR,7bR)-2-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one is sourced from PubChem (CID 139590000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).