[[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate

C27H41NO5 — CID 134457099

IUPAC[[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate
SMILESC=C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@]2(NCOC(=O)C(C)(C)CC)CC1
InChIInChI=1S/C27H41NO5/c1-6-19-12-13-27(28-17-32-25(31)26(4,5)7-2)20(14-19)9-8-18(3)23(27)11-10-22-15-21(29)16-24(30)33-22/h6,8-9,14,18-19,21-23,28-29H,1,7,10-13,15-17H2,2-5H3/t18-,19+,21+,22+,23-,27+/m0/s1
InChIKeyDWWDRTUCAZBQRC-QPDWFNMCSA-N
MW459.63 g/mol
LogP4.44
Rot. Bonds9

About [[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate

[[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate (PubChem CID 134457099) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is [[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate
PubChem CID134457099
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Name[[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate
SMILESC=C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@]2(NCOC(=O)C(C)(C)CC)CC1
InChIInChI=1S/C27H41NO5/c1-6-19-12-13-27(28-17-32-25(31)26(4,5)7-2)20(14-19)9-8-18(3)23(27)11-10-22-15-21(29)16-24(30)33-22/h6,8-9,14,18-19,21-23,28-29H,1,7,10-13,15-17H2,2-5H3/t18-,19+,21+,22+,23-,27+/m0/s1
InChIKeyDWWDRTUCAZBQRC-QPDWFNMCSA-N
XLogP4.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate?
The IUPAC name of [[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate (CID 134457099) is [[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate is C=C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@]2(NCOC(=O)C(C)(C)CC)CC1.
What is the InChIKey of [[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate?
The InChIKey is DWWDRTUCAZBQRC-QPDWFNMCSA-N. The full InChI is InChI=1S/C27H41NO5/c1-6-19-12-13-27(28-17-32-25(31)26(4,5)7-2)20(14-19)9-8-18(3)23(27)11-10-22-15-21(29)16-24(30)33-22/h6,8-9,14,18-19,21-23,28-29H,1,7,10-13,15-17H2,2-5H3/t18-,19+,21+,22+,23-,27+/m0/s1.
What are the key properties of [[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate?
[[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate has a molecular weight of 459.63 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 134457099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).