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

C14H22O2 — CID 11644246

IUPAC(4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@]2(O)CCC(=O)C=C12
InChIInChI=1S/C14H22O2/c1-9(2)12-5-4-10(3)14(16)7-6-11(15)8-13(12)14/h8-10,12,16H,4-7H2,1-3H3/t10-,12+,14-/m1/s1
InChIKeyQSCUHKDLNLVMNB-SCDSUCTJSA-N
MW222.33 g/mol
LogP2.71
Rot. Bonds1

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

(4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 11644246) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID11644246
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@]2(O)CCC(=O)C=C12
InChIInChI=1S/C14H22O2/c1-9(2)12-5-4-10(3)14(16)7-6-11(15)8-13(12)14/h8-10,12,16H,4-7H2,1-3H3/t10-,12+,14-/m1/s1
InChIKeyQSCUHKDLNLVMNB-SCDSUCTJSA-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,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 11644246) is (4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC(C)[C@@H]1CC[C@@H](C)[C@]2(O)CCC(=O)C=C12.
What is the InChIKey of (4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is QSCUHKDLNLVMNB-SCDSUCTJSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(2)12-5-4-10(3)14(16)7-6-11(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,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-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,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 11644246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).