(1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C19H24 — CID 11436683

IUPAC(1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESC/C=C/C=C/[C@H]1CCC[C@H]2c3ccccc3CC[C@H]12
InChIInChI=1S/C19H24/c1-2-3-4-8-15-10-7-12-19-17-11-6-5-9-16(17)13-14-18(15)19/h2-6,8-9,11,15,18-19H,7,10,12-14H2,1H3/b3-2+,8-4+/t15-,18+,19-/m0/s1
InChIKeyHXQWMLHKEZUQLF-JLJMYCCLSA-N
MW252.40 g/mol
LogP5.26
Rot. Bonds2

About (1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

(1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 11436683) has the molecular formula C19H24 and a molecular weight of 252.40 g/mol. Its IUPAC name is (1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name(1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID11436683
Molecular FormulaC19H24
Molecular Weight252.40 g/mol
Exact Mass252.19
IUPAC Name(1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESC/C=C/C=C/[C@H]1CCC[C@H]2c3ccccc3CC[C@H]12
InChIInChI=1S/C19H24/c1-2-3-4-8-15-10-7-12-19-17-11-6-5-9-16(17)13-14-18(15)19/h2-6,8-9,11,15,18-19H,7,10,12-14H2,1H3/b3-2+,8-4+/t15-,18+,19-/m0/s1
InChIKeyHXQWMLHKEZUQLF-JLJMYCCLSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.40
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
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(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
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CID 154088130
2,3,4,4a,9,9a-hexahydro-1H-fluoren-1-ylmethanol
CID 70621854
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
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1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalene
CID 156649341
(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine
CID 125041313
(8R,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene
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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The IUPAC name of (1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 11436683) is (1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for (1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The canonical SMILES for (1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is C/C=C/C=C/[C@H]1CCC[C@H]2c3ccccc3CC[C@H]12.
What is the InChIKey of (1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The InChIKey is HXQWMLHKEZUQLF-JLJMYCCLSA-N. The full InChI is InChI=1S/C19H24/c1-2-3-4-8-15-10-7-12-19-17-11-6-5-9-16(17)13-14-18(15)19/h2-6,8-9,11,15,18-19H,7,10,12-14H2,1H3/b3-2+,8-4+/t15-,18+,19-/m0/s1.
What are the key properties of (1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
(1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 252.40 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 11436683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).