(1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene

C17H28O — CID 142963770

IUPAC(1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene
SMILESCCC[C@@]12C(=CCC[C@@H]1OC)C=C[C@H](C)[C@@H]2CC
InChIInChI=1S/C17H28O/c1-5-12-17-14(8-7-9-16(17)18-4)11-10-13(3)15(17)6-2/h8,10-11,13,15-16H,5-7,9,12H2,1-4H3/t13-,15-,16-,17-/m0/s1
InChIKeyJJDHUZTWGJSDJA-HJWJTTGWSA-N
MW248.41 g/mol
LogP4.74
Rot. Bonds4

About (1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene

(1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene (PubChem CID 142963770) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene.

Molecular Properties

Compound Name(1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene
PubChem CID142963770
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene
SMILESCCC[C@@]12C(=CCC[C@@H]1OC)C=C[C@H](C)[C@@H]2CC
InChIInChI=1S/C17H28O/c1-5-12-17-14(8-7-9-16(17)18-4)11-10-13(3)15(17)6-2/h8,10-11,13,15-16H,5-7,9,12H2,1-4H3/t13-,15-,16-,17-/m0/s1
InChIKeyJJDHUZTWGJSDJA-HJWJTTGWSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene with MolForge

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Related Compounds

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CID 5281234
Anhydrolutein I
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CID 10311902
3-cis-Hydroxy-b,e-Caroten-3'-one
CID 53477759
Anhydrolutein II
CID 11786162
5-methoxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene
CID 59679773
7',8',9',10'-Tetrahydro-beta-cryptoxanthin
CID 50993262
3,5,5-Trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 4481254
(5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene
CID 162933240
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 162959904
(1S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 163001159
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol
CID 163033931

Frequently Asked Questions

What is the IUPAC name of (1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene?
The IUPAC name of (1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene (CID 142963770) is (1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene.
What is the SMILES notation for (1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene?
The canonical SMILES for (1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene is CCC[C@@]12C(=CCC[C@@H]1OC)C=C[C@H](C)[C@@H]2CC.
What is the InChIKey of (1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene?
The InChIKey is JJDHUZTWGJSDJA-HJWJTTGWSA-N. The full InChI is InChI=1S/C17H28O/c1-5-12-17-14(8-7-9-16(17)18-4)11-10-13(3)15(17)6-2/h8,10-11,13,15-16H,5-7,9,12H2,1-4H3/t13-,15-,16-,17-/m0/s1.
What are the key properties of (1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene?
(1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene has a molecular weight of 248.41 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene is sourced from PubChem (CID 142963770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).