(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one

C15H24O3 — CID 11128788

IUPAC(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCOC1C(=O)C=CC2[C@H](C)CC[C@@H](C(C)C)C12O
InChIInChI=1S/C15H24O3/c1-9(2)11-6-5-10(3)12-7-8-13(16)14(18-4)15(11,12)17/h7-12,14,17H,5-6H2,1-4H3/t10-,11+,12?,14?,15?/m1/s1
InChIKeyYLDMGZWDVSOGIL-OIPGIEPVSA-N
MW252.35 g/mol
LogP2.19
Rot. Bonds2

About (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one

(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 11128788) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID11128788
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCOC1C(=O)C=CC2[C@H](C)CC[C@@H](C(C)C)C12O
InChIInChI=1S/C15H24O3/c1-9(2)11-6-5-10(3)12-7-8-13(16)14(18-4)15(11,12)17/h7-12,14,17H,5-6H2,1-4H3/t10-,11+,12?,14?,15?/m1/s1
InChIKeyYLDMGZWDVSOGIL-OIPGIEPVSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one (CID 11128788) is (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one is COC1C(=O)C=CC2[C@H](C)CC[C@@H](C(C)C)C12O.
What is the InChIKey of (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is YLDMGZWDVSOGIL-OIPGIEPVSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)11-6-5-10(3)12-7-8-13(16)14(18-4)15(11,12)17/h7-12,14,17H,5-6H2,1-4H3/t10-,11+,12?,14?,15?/m1/s1.
What are the key properties of (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
(5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8a-hydroxy-1-methoxy-5-methyl-8-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 11128788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).