[(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate

C29H49NO3 — CID 70396949

IUPAC[(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate
SMILESC=C[C@@H](C)CC(=O)[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC(OC(=O)CC(C)N3CCCCC3)[C@]12C
InChIInChI=1S/C29H49NO3/c1-8-20(2)18-23(31)27-21(3)12-13-24-28(5,6)15-14-25(29(24,27)7)33-26(32)19-22(4)30-16-10-9-11-17-30/h8,20-22,24-25,27H,1,9-19H2,2-7H3/t20-,21+,22?,24+,25?,27-,29-/m1/s1
InChIKeyHZIKXYTYVDQWOP-QDCGCMKZSA-N
MW459.72 g/mol
LogP6.43
Rot. Bonds8

About [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate

[(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate (PubChem CID 70396949) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate.

Molecular Properties

Compound Name[(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate
PubChem CID70396949
Molecular FormulaC29H49NO3
Molecular Weight459.72 g/mol
Exact Mass459.37
IUPAC Name[(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate
SMILESC=C[C@@H](C)CC(=O)[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC(OC(=O)CC(C)N3CCCCC3)[C@]12C
InChIInChI=1S/C29H49NO3/c1-8-20(2)18-23(31)27-21(3)12-13-24-28(5,6)15-14-25(29(24,27)7)33-26(32)19-22(4)30-16-10-9-11-17-30/h8,20-22,24-25,27H,1,9-19H2,2-7H3/t20-,21+,22?,24+,25?,27-,29-/m1/s1
InChIKeyHZIKXYTYVDQWOP-QDCGCMKZSA-N
XLogP6.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate?
The IUPAC name of [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate (CID 70396949) is [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate.
What is the SMILES notation for [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate?
The canonical SMILES for [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate is C=C[C@@H](C)CC(=O)[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC(OC(=O)CC(C)N3CCCCC3)[C@]12C.
What is the InChIKey of [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate?
The InChIKey is HZIKXYTYVDQWOP-QDCGCMKZSA-N. The full InChI is InChI=1S/C29H49NO3/c1-8-20(2)18-23(31)27-21(3)12-13-24-28(5,6)15-14-25(29(24,27)7)33-26(32)19-22(4)30-16-10-9-11-17-30/h8,20-22,24-25,27H,1,9-19H2,2-7H3/t20-,21+,22?,24+,25?,27-,29-/m1/s1.
What are the key properties of [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate?
[(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate has a molecular weight of 459.72 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate is sourced from PubChem (CID 70396949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).