(3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one

C15H22O3 — CID 15884948

IUPAC(3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one
SMILESC[C@@H]1CC(=O)C2=C1C=C(C(C)(C)O)CC[C@@]2(C)O
InChIInChI=1S/C15H22O3/c1-9-7-12(16)13-11(9)8-10(14(2,3)17)5-6-15(13,4)18/h8-9,17-18H,5-7H2,1-4H3/t9-,15-/m1/s1
InChIKeyFICSCDIFLNTWHA-RFAUZJTJSA-N
MW250.34 g/mol
LogP2.13
Rot. Bonds1

About (3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one

(3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one (PubChem CID 15884948) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one.

Molecular Properties

Compound Name(3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one
PubChem CID15884948
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one
SMILESC[C@@H]1CC(=O)C2=C1C=C(C(C)(C)O)CC[C@@]2(C)O
InChIInChI=1S/C15H22O3/c1-9-7-12(16)13-11(9)8-10(14(2,3)17)5-6-15(13,4)18/h8-9,17-18H,5-7H2,1-4H3/t9-,15-/m1/s1
InChIKeyFICSCDIFLNTWHA-RFAUZJTJSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one?
The IUPAC name of (3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one (CID 15884948) is (3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one.
What is the SMILES notation for (3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one?
The canonical SMILES for (3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one is C[C@@H]1CC(=O)C2=C1C=C(C(C)(C)O)CC[C@@]2(C)O.
What is the InChIKey of (3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one?
The InChIKey is FICSCDIFLNTWHA-RFAUZJTJSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-7-12(16)13-11(9)8-10(14(2,3)17)5-6-15(13,4)18/h8-9,17-18H,5-7H2,1-4H3/t9-,15-/m1/s1.
What are the key properties of (3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one?
(3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one is sourced from PubChem (CID 15884948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).