1-[(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]-3,3-dimethoxypropan-1-one

C26H46O5 — CID 166444581

IUPAC1-[(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]-3,3-dimethoxypropan-1-one
SMILESCCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C(=O)CC(OC)OC
InChIInChI=1S/C26H46O5/c1-7-8-9-10-12-19(2)21-16-15-20-22(13-11-14-23(20)31-18-28-4)26(21,3)24(27)17-25(29-5)30-6/h15-16,19-23,25H,7-14,17-18H2,1-6H3/t19-,20+,21+,22-,23-,26-/m1/s1
InChIKeyAHNFTYRXIJRDGV-MZNUZNHHSA-N
MW438.65 g/mol
LogP5.77
Rot. Bonds14

About 1-[(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]-3,3-dimethoxypropan-1-one

1-[(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]-3,3-dimethoxypropan-1-one (PubChem CID 166444581) has the molecular formula C26H46O5 and a molecular weight of 438.65 g/mol. Its IUPAC name is 1-[(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]-3,3-dimethoxypropan-1-one.

Molecular Properties

Compound Name1-[(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]-3,3-dimethoxypropan-1-one
PubChem CID166444581
Molecular FormulaC26H46O5
Molecular Weight438.65 g/mol
Exact Mass438.33
IUPAC Name1-[(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]-3,3-dimethoxypropan-1-one
SMILESCCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C(=O)CC(OC)OC
InChIInChI=1S/C26H46O5/c1-7-8-9-10-12-19(2)21-16-15-20-22(13-11-14-23(20)31-18-28-4)26(21,3)24(27)17-25(29-5)30-6/h15-16,19-23,25H,7-14,17-18H2,1-6H3/t19-,20+,21+,22-,23-,26-/m1/s1
InChIKeyAHNFTYRXIJRDGV-MZNUZNHHSA-N
XLogP5.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(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]-3,3-dimethoxypropan-1-one?
The IUPAC name of 1-[(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]-3,3-dimethoxypropan-1-one (CID 166444581) is 1-[(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]-3,3-dimethoxypropan-1-one.
What is the SMILES notation for 1-[(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]-3,3-dimethoxypropan-1-one?
The canonical SMILES for 1-[(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]-3,3-dimethoxypropan-1-one is CCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C(=O)CC(OC)OC.
What is the InChIKey of 1-[(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]-3,3-dimethoxypropan-1-one?
The InChIKey is AHNFTYRXIJRDGV-MZNUZNHHSA-N. The full InChI is InChI=1S/C26H46O5/c1-7-8-9-10-12-19(2)21-16-15-20-22(13-11-14-23(20)31-18-28-4)26(21,3)24(27)17-25(29-5)30-6/h15-16,19-23,25H,7-14,17-18H2,1-6H3/t19-,20+,21+,22-,23-,26-/m1/s1.
What are the key properties of 1-[(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]-3,3-dimethoxypropan-1-one?
1-[(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]-3,3-dimethoxypropan-1-one has a molecular weight of 438.65 g/mol, XLogP of 5.77, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3,3-dimethoxypropan-1-one is sourced from PubChem (CID 166444581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).