[(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen

C19H38O2 — CID 170570898

IUPAC[(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen
SMILESCC.CC[C@H]1[C@](C)(OC=O)CCC2C(C)(C)CCC[C@@]21C.[H][H]
InChIInChI=1S/C17H30O2.C2H6.H2/c1-6-13-16(4)10-7-9-15(2,3)14(16)8-11-17(13,5)19-12-18;1-2;/h12-14H,6-11H2,1-5H3;1-2H3;1H/t13-,14?,16-,17-;;/m1../s1
InChIKeyTZNUHZQHCLBAJG-XHAGEIICSA-N
MW298.51 g/mol
LogP5.84
Rot. Bonds3

About [(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen

[(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen (PubChem CID 170570898) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is [(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen.

Molecular Properties

Compound Name[(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen
PubChem CID170570898
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name[(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen
SMILESCC.CC[C@H]1[C@](C)(OC=O)CCC2C(C)(C)CCC[C@@]21C.[H][H]
InChIInChI=1S/C17H30O2.C2H6.H2/c1-6-13-16(4)10-7-9-15(2,3)14(16)8-11-17(13,5)19-12-18;1-2;/h12-14H,6-11H2,1-5H3;1-2H3;1H/t13-,14?,16-,17-;;/m1../s1
InChIKeyTZNUHZQHCLBAJG-XHAGEIICSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen with MolForge

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Related Compounds

[2,5,5,8a-tetramethyl-1-(3-oxobutyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
CID 78292129
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
(4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 134556864
[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate
CID 11139240
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)butan-2-yl formate
CID 166980207
(4aS,7S,8aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 91746481
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol
CID 129213657
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
CID 23642987

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen?
The IUPAC name of [(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen (CID 170570898) is [(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen.
What is the SMILES notation for [(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen?
The canonical SMILES for [(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen is CC.CC[C@H]1[C@](C)(OC=O)CCC2C(C)(C)CCC[C@@]21C.[H][H].
What is the InChIKey of [(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen?
The InChIKey is TZNUHZQHCLBAJG-XHAGEIICSA-N. The full InChI is InChI=1S/C17H30O2.C2H6.H2/c1-6-13-16(4)10-7-9-15(2,3)14(16)8-11-17(13,5)19-12-18;1-2;/h12-14H,6-11H2,1-5H3;1-2H3;1H/t13-,14?,16-,17-;;/m1../s1.
What are the key properties of [(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen?
[(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen has a molecular weight of 298.51 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,8aS)-1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] formate;ethane;molecular hydrogen is sourced from PubChem (CID 170570898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).