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

C19H29NO2 — CID 11846146

IUPAC(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile
SMILESCOCOCC[C@H]1CC[C@@H]2C[C@]3(C)C(C#N)=CC[C@H]3C[C@H]2C1
InChIInChI=1S/C19H29NO2/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/h6,14-17H,3-5,7-11,13H2,1-2H3/t14-,15-,16-,17+,19+/m1/s1
InChIKeySGCOFZZYGKEPDG-RXYDEIHYSA-N
MW303.45 g/mol
LogP4.30
Rot. Bonds5

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

(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile (PubChem CID 11846146) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile
PubChem CID11846146
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile
SMILESCOCOCC[C@H]1CC[C@@H]2C[C@]3(C)C(C#N)=CC[C@H]3C[C@H]2C1
InChIInChI=1S/C19H29NO2/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/h6,14-17H,3-5,7-11,13H2,1-2H3/t14-,15-,16-,17+,19+/m1/s1
InChIKeySGCOFZZYGKEPDG-RXYDEIHYSA-N
XLogP4.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.30
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 (3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile with MolForge

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Related Compounds

[(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate
CID 11845772
(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
(3R,8S,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 121474135
2-[2-(4-methoxyphenyl)ethyl]-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 57152717
6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311793
4-(4-butylcyclohexyl)cyclohexene-1-carbonitrile
CID 86197713
(2S,4aR,6S)-6-butyl-2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603424
5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]-2-[5-[3-bromo-5-(methoxymethoxymethyl)cyclohexyl]piperidin-2-yl]piperidine
CID 5232185
2-ethyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311892
(1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane
CID 95241864
(2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
CID 18603491
(7Z)-7-(methoxymethylidene)-3-propyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
CID 67956187

Frequently Asked Questions

What is the IUPAC name of (3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile?
The IUPAC name of (3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile (CID 11846146) is (3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile.
What is the SMILES notation for (3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile?
The canonical SMILES for (3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile is COCOCC[C@H]1CC[C@@H]2C[C@]3(C)C(C#N)=CC[C@H]3C[C@H]2C1.
What is the InChIKey of (3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile?
The InChIKey is SGCOFZZYGKEPDG-RXYDEIHYSA-N. The full InChI is InChI=1S/C19H29NO2/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/h6,14-17H,3-5,7-11,13H2,1-2H3/t14-,15-,16-,17+,19+/m1/s1.
What are the key properties of (3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile?
(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile has a molecular weight of 303.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile is sourced from PubChem (CID 11846146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).