(1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile

C19H31NO2 — CID 11845778

IUPAC(1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile
SMILESCOCOCC[C@@H]1CC[C@@H]2C[C@@]3(C)[C@@H](CC[C@@H]3C#N)C[C@H]2C1
InChIInChI=1S/C19H31NO2/c1-19-11-15-4-3-14(7-8-22-13-21-2)9-16(15)10-17(19)5-6-18(19)12-20/h14-18H,3-11,13H2,1-2H3/t14-,15+,16+,17-,18+,19-/m0/s1
InChIKeyRUPZOZCSGKTCAX-OXKKCRRXSA-N
MW305.46 g/mol
LogP4.38
Rot. Bonds5

About (1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile

(1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile (PubChem CID 11845778) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name(1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile
PubChem CID11845778
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile
SMILESCOCOCC[C@@H]1CC[C@@H]2C[C@@]3(C)[C@@H](CC[C@@H]3C#N)C[C@H]2C1
InChIInChI=1S/C19H31NO2/c1-19-11-15-4-3-14(7-8-22-13-21-2)9-16(15)10-17(19)5-6-18(19)12-20/h14-18H,3-11,13H2,1-2H3/t14-,15+,16+,17-,18+,19-/m0/s1
InChIKeyRUPZOZCSGKTCAX-OXKKCRRXSA-N
XLogP4.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
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'}

Analyze (1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile?
The IUPAC name of (1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile (CID 11845778) is (1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile.
What is the SMILES notation for (1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile?
The canonical SMILES for (1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile is COCOCC[C@@H]1CC[C@@H]2C[C@@]3(C)[C@@H](CC[C@@H]3C#N)C[C@H]2C1.
What is the InChIKey of (1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile?
The InChIKey is RUPZOZCSGKTCAX-OXKKCRRXSA-N. The full InChI is InChI=1S/C19H31NO2/c1-19-11-15-4-3-14(7-8-22-13-21-2)9-16(15)10-17(19)5-6-18(19)12-20/h14-18H,3-11,13H2,1-2H3/t14-,15+,16+,17-,18+,19-/m0/s1.
What are the key properties of (1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile?
(1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile has a molecular weight of 305.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4aR,6R,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalene-1-carbonitrile is sourced from PubChem (CID 11845778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).