2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol

C17H32O4 — CID 20593571

IUPAC2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol
SMILESCOCCOCO[C@H]1CCCC2C1CCC[C@@H]2C(C)(C)O
InChIInChI=1S/C17H32O4/c1-17(2,18)15-8-4-7-14-13(15)6-5-9-16(14)21-12-20-11-10-19-3/h13-16,18H,4-12H2,1-3H3/t13?,14?,15-,16-/m0/s1
InChIKeyAPWCSVOYGIWIOB-CKUJCDMFSA-N
MW300.44 g/mol
LogP2.98
Rot. Bonds7

About 2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol

2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol (PubChem CID 20593571) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol
PubChem CID20593571
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol
SMILESCOCCOCO[C@H]1CCCC2C1CCC[C@@H]2C(C)(C)O
InChIInChI=1S/C17H32O4/c1-17(2,18)15-8-4-7-14-13(15)6-5-9-16(14)21-12-20-11-10-19-3/h13-16,18H,4-12H2,1-3H3/t13?,14?,15-,16-/m0/s1
InChIKeyAPWCSVOYGIWIOB-CKUJCDMFSA-N
XLogP2.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol?
The IUPAC name of 2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol (CID 20593571) is 2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol?
The canonical SMILES for 2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol is COCCOCO[C@H]1CCCC2C1CCC[C@@H]2C(C)(C)O.
What is the InChIKey of 2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol?
The InChIKey is APWCSVOYGIWIOB-CKUJCDMFSA-N. The full InChI is InChI=1S/C17H32O4/c1-17(2,18)15-8-4-7-14-13(15)6-5-9-16(14)21-12-20-11-10-19-3/h13-16,18H,4-12H2,1-3H3/t13?,14?,15-,16-/m0/s1.
What are the key properties of 2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol?
2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol has a molecular weight of 300.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-5-(2-methoxyethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol is sourced from PubChem (CID 20593571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).