(4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

C19H30O2 — CID 139292243

IUPAC(4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCCCC[C@H]1[C@H]([C@@H]2CC[C@H](O)C2)CCC2=CC(=O)CC[C@@H]21
InChIInChI=1S/C19H30O2/c1-2-3-4-19-17(13-5-7-15(20)11-13)9-6-14-12-16(21)8-10-18(14)19/h12-13,15,17-20H,2-11H2,1H3/t13-,15+,17+,18+,19+/m1/s1
InChIKeyDYFMENUVYJGCTL-CRWDZZMISA-N
MW290.45 g/mol
LogP4.27
Rot. Bonds4

About (4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

(4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (PubChem CID 139292243) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
PubChem CID139292243
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCCCC[C@H]1[C@H]([C@@H]2CC[C@H](O)C2)CCC2=CC(=O)CC[C@@H]21
InChIInChI=1S/C19H30O2/c1-2-3-4-19-17(13-5-7-15(20)11-13)9-6-14-12-16(21)8-10-18(14)19/h12-13,15,17-20H,2-11H2,1H3/t13-,15+,17+,18+,19+/m1/s1
InChIKeyDYFMENUVYJGCTL-CRWDZZMISA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The IUPAC name of (4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (CID 139292243) is (4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The canonical SMILES for (4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is CCCC[C@H]1[C@H]([C@@H]2CC[C@H](O)C2)CCC2=CC(=O)CC[C@@H]21.
What is the InChIKey of (4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The InChIKey is DYFMENUVYJGCTL-CRWDZZMISA-N. The full InChI is InChI=1S/C19H30O2/c1-2-3-4-19-17(13-5-7-15(20)11-13)9-6-14-12-16(21)8-10-18(14)19/h12-13,15,17-20H,2-11H2,1H3/t13-,15+,17+,18+,19+/m1/s1.
What are the key properties of (4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
(4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one has a molecular weight of 290.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is sourced from PubChem (CID 139292243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).