(4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one

C17H26O3 — CID 67990428

IUPAC(4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one
SMILESCOCO[C@H]1CCC=C2C3(CCCC3)C(=O)CC[C@@]21C
InChIInChI=1S/C17H26O3/c1-16-11-8-14(18)17(9-3-4-10-17)13(16)6-5-7-15(16)20-12-19-2/h6,15H,3-5,7-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyJZEHWFNPUXXZLS-HOTGVXAUSA-N
MW278.39 g/mol
LogP3.63
Rot. Bonds3

About (4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one

(4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one (PubChem CID 67990428) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name(4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one
PubChem CID67990428
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one
SMILESCOCO[C@H]1CCC=C2C3(CCCC3)C(=O)CC[C@@]21C
InChIInChI=1S/C17H26O3/c1-16-11-8-14(18)17(9-3-4-10-17)13(16)6-5-7-15(16)20-12-19-2/h6,15H,3-5,7-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyJZEHWFNPUXXZLS-HOTGVXAUSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one?
The IUPAC name of (4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one (CID 67990428) is (4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one.
What is the SMILES notation for (4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one?
The canonical SMILES for (4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one is COCO[C@H]1CCC=C2C3(CCCC3)C(=O)CC[C@@]21C.
What is the InChIKey of (4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one?
The InChIKey is JZEHWFNPUXXZLS-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H26O3/c1-16-11-8-14(18)17(9-3-4-10-17)13(16)6-5-7-15(16)20-12-19-2/h6,15H,3-5,7-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one?
(4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one has a molecular weight of 278.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-(methoxymethoxy)-4a-methylspiro[4,5,6,7-tetrahydro-3H-naphthalene-1,1'-cyclopentane]-2-one is sourced from PubChem (CID 67990428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).