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

C15H22O2 — CID 14681770

IUPAC(4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)C[C@H]2O)C1
InChIInChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11,14,17H,1,5-8H2,2-4H3/t11-,14-,15-/m1/s1
InChIKeyMROVETGJOLYNJI-KCPJHIHWSA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds1

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

(4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 14681770) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID14681770
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)C[C@H]2O)C1
InChIInChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11,14,17H,1,5-8H2,2-4H3/t11-,14-,15-/m1/s1
InChIKeyMROVETGJOLYNJI-KCPJHIHWSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 14681770) is (4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)C[C@H]2O)C1.
What is the InChIKey of (4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is MROVETGJOLYNJI-KCPJHIHWSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11,14,17H,1,5-8H2,2-4H3/t11-,14-,15-/m1/s1.
What are the key properties of (4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 14681770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).