[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol

C22H40O3 — CID 166444584

IUPAC[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
SMILESCCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)CO
InChIInChI=1S/C22H40O3/c1-5-6-7-8-10-17(2)19-14-13-18-20(22(19,3)15-23)11-9-12-21(18)25-16-24-4/h13-14,17-21,23H,5-12,15-16H2,1-4H3/t17-,18+,19+,20-,21-,22-/m1/s1
InChIKeyDGSBCXSNBGLHGF-VFPNFYTQSA-N
MW352.56 g/mol
LogP5.18
Rot. Bonds10

About [(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol

[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol (PubChem CID 166444584) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is [(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
PubChem CID166444584
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
SMILESCCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)CO
InChIInChI=1S/C22H40O3/c1-5-6-7-8-10-17(2)19-14-13-18-20(22(19,3)15-23)11-9-12-21(18)25-16-24-4/h13-14,17-21,23H,5-12,15-16H2,1-4H3/t17-,18+,19+,20-,21-,22-/m1/s1
InChIKeyDGSBCXSNBGLHGF-VFPNFYTQSA-N
XLogP5.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol?
The IUPAC name of [(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol (CID 166444584) is [(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol.
What is the SMILES notation for [(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol?
The canonical SMILES for [(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol is CCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)CO.
What is the InChIKey of [(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol?
The InChIKey is DGSBCXSNBGLHGF-VFPNFYTQSA-N. The full InChI is InChI=1S/C22H40O3/c1-5-6-7-8-10-17(2)19-14-13-18-20(22(19,3)15-23)11-9-12-21(18)25-16-24-4/h13-14,17-21,23H,5-12,15-16H2,1-4H3/t17-,18+,19+,20-,21-,22-/m1/s1.
What are the key properties of [(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol?
[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol has a molecular weight of 352.56 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol is sourced from PubChem (CID 166444584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).