(1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene

C18H26 — CID 173462083

IUPAC(1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene
SMILESCC[C@H]1[C@@H]2CCC3=CCCCC3=C2C=CC1(C)C
InChIInChI=1S/C18H26/c1-4-17-16-10-9-13-7-5-6-8-14(13)15(16)11-12-18(17,2)3/h7,11-12,16-17H,4-6,8-10H2,1-3H3/t16-,17+/m1/s1
InChIKeyBJPQIOLQPCFUJP-SJORKVTESA-N
MW242.41 g/mol
LogP5.43
Rot. Bonds1

About (1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene

(1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene (PubChem CID 173462083) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is (1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene.

Molecular Properties

Compound Name(1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene
PubChem CID173462083
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name(1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene
SMILESCC[C@H]1[C@@H]2CCC3=CCCCC3=C2C=CC1(C)C
InChIInChI=1S/C18H26/c1-4-17-16-10-9-13-7-5-6-8-14(13)15(16)11-12-18(17,2)3/h7,11-12,16-17H,4-6,8-10H2,1-3H3/t16-,17+/m1/s1
InChIKeyBJPQIOLQPCFUJP-SJORKVTESA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene?
The IUPAC name of (1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene (CID 173462083) is (1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene.
What is the SMILES notation for (1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene?
The canonical SMILES for (1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene is CC[C@H]1[C@@H]2CCC3=CCCCC3=C2C=CC1(C)C.
What is the InChIKey of (1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene?
The InChIKey is BJPQIOLQPCFUJP-SJORKVTESA-N. The full InChI is InChI=1S/C18H26/c1-4-17-16-10-9-13-7-5-6-8-14(13)15(16)11-12-18(17,2)3/h7,11-12,16-17H,4-6,8-10H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene?
(1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene has a molecular weight of 242.41 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10aS)-1-ethyl-2,2-dimethyl-5,6,7,9,10,10a-hexahydro-1H-phenanthrene is sourced from PubChem (CID 173462083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).