(4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one

C14H22O2 — CID 122222274

IUPAC(4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one
SMILESCC1CCC(O)(C(C)C)C2=CC(=O)CC[C@@H]21
InChIInChI=1S/C14H22O2/c1-9(2)14(16)7-6-10(3)12-5-4-11(15)8-13(12)14/h8-10,12,16H,4-7H2,1-3H3/t10?,12-,14?/m1/s1
InChIKeyGSSOSOITCQANTF-KSGYAGIASA-N
MW222.33 g/mol
LogP2.71
Rot. Bonds1

About (4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one

(4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one (PubChem CID 122222274) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one
PubChem CID122222274
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one
SMILESCC1CCC(O)(C(C)C)C2=CC(=O)CC[C@@H]21
InChIInChI=1S/C14H22O2/c1-9(2)14(16)7-6-10(3)12-5-4-11(15)8-13(12)14/h8-10,12,16H,4-7H2,1-3H3/t10?,12-,14?/m1/s1
InChIKeyGSSOSOITCQANTF-KSGYAGIASA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one?
The IUPAC name of (4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one (CID 122222274) is (4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one is CC1CCC(O)(C(C)C)C2=CC(=O)CC[C@@H]21.
What is the InChIKey of (4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one?
The InChIKey is GSSOSOITCQANTF-KSGYAGIASA-N. The full InChI is InChI=1S/C14H22O2/c1-9(2)14(16)7-6-10(3)12-5-4-11(15)8-13(12)14/h8-10,12,16H,4-7H2,1-3H3/t10?,12-,14?/m1/s1.
What are the key properties of (4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one?
(4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-8-hydroxy-5-methyl-8-propan-2-yl-3,4,4a,5,6,7-hexahydronaphthalen-2-one is sourced from PubChem (CID 122222274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).