6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate

C30H53NO3 — CID 118707328

IUPAC6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESC[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCCN1CCCC1
InChIInChI=1S/C30H53NO3/c1-24(22-28(33)34-21-10-6-5-7-18-31-19-8-9-20-31)12-14-26-25(23-32)13-15-27-29(2,3)16-11-17-30(26,27)4/h13,24,26-27,32H,5-12,14-23H2,1-4H3/t24-,26-,27-,30+/m0/s1
InChIKeyJXHKDMRGJSLLTN-WJLKJTLYSA-N
MW475.76 g/mol
LogP6.76
Rot. Bonds13

About 6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate

6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate (PubChem CID 118707328) has the molecular formula C30H53NO3 and a molecular weight of 475.76 g/mol. Its IUPAC name is 6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Name6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
PubChem CID118707328
Molecular FormulaC30H53NO3
Molecular Weight475.76 g/mol
Exact Mass475.40
IUPAC Name6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESC[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCCN1CCCC1
InChIInChI=1S/C30H53NO3/c1-24(22-28(33)34-21-10-6-5-7-18-31-19-8-9-20-31)12-14-26-25(23-32)13-15-27-29(2,3)16-11-17-30(26,27)4/h13,24,26-27,32H,5-12,14-23H2,1-4H3/t24-,26-,27-,30+/m0/s1
InChIKeyJXHKDMRGJSLLTN-WJLKJTLYSA-N
XLogP6.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of 6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate (CID 118707328) is 6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for 6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for 6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate is C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCCN1CCCC1.
What is the InChIKey of 6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The InChIKey is JXHKDMRGJSLLTN-WJLKJTLYSA-N. The full InChI is InChI=1S/C30H53NO3/c1-24(22-28(33)34-21-10-6-5-7-18-31-19-8-9-20-31)12-14-26-25(23-32)13-15-27-29(2,3)16-11-17-30(26,27)4/h13,24,26-27,32H,5-12,14-23H2,1-4H3/t24-,26-,27-,30+/m0/s1.
What are the key properties of 6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate has a molecular weight of 475.76 g/mol, XLogP of 6.76, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 118707328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).