(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one

C15H20O2 — CID 5275908

IUPAC(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESC=C(C)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C
InChIInChI=1S/C15H20O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7-8,10,13,16H,1,5-6H2,2-4H3/t10-,13+,15+/m0/s1
InChIKeyMMDLQPKGJNEWIM-PSOPSSQASA-N
MW232.32 g/mol
LogP2.80
Rot. Bonds1

About (4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one

(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 5275908) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID5275908
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESC=C(C)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C
InChIInChI=1S/C15H20O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7-8,10,13,16H,1,5-6H2,2-4H3/t10-,13+,15+/m0/s1
InChIKeyMMDLQPKGJNEWIM-PSOPSSQASA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of (4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one (CID 5275908) is (4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one is C=C(C)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C.
What is the InChIKey of (4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is MMDLQPKGJNEWIM-PSOPSSQASA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7-8,10,13,16H,1,5-6H2,2-4H3/t10-,13+,15+/m0/s1.
What are the key properties of (4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one?
(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 232.32 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 5275908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).