[[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate

C27H41NO6 — CID 18640182

IUPAC[[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCN(C)C(=O)[C@H]1CCC=C2C=C[C@H](C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21
InChIInChI=1S/C27H41NO6/c1-6-27(3,4)26(32)33-16-28(5)25(31)22-9-7-8-18-11-10-17(2)21(24(18)22)13-12-20-14-19(29)15-23(30)34-20/h8,10-11,17,19-22,24,29H,6-7,9,12-16H2,1-5H3/t17-,19+,20+,21?,22-,24+/m0/s1
InChIKeyAUNIJYFMOLWBTE-FPEAGVSPSA-N
MW475.63 g/mol
LogP4.00
Rot. Bonds8

About [[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate

[[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate (PubChem CID 18640182) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is [[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate
PubChem CID18640182
Molecular FormulaC27H41NO6
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Name[[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCN(C)C(=O)[C@H]1CCC=C2C=C[C@H](C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21
InChIInChI=1S/C27H41NO6/c1-6-27(3,4)26(32)33-16-28(5)25(31)22-9-7-8-18-11-10-17(2)21(24(18)22)13-12-20-14-19(29)15-23(30)34-20/h8,10-11,17,19-22,24,29H,6-7,9,12-16H2,1-5H3/t17-,19+,20+,21?,22-,24+/m0/s1
InChIKeyAUNIJYFMOLWBTE-FPEAGVSPSA-N
XLogP4.00
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate?
The IUPAC name of [[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate (CID 18640182) is [[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCN(C)C(=O)[C@H]1CCC=C2C=C[C@H](C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21.
What is the InChIKey of [[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate?
The InChIKey is AUNIJYFMOLWBTE-FPEAGVSPSA-N. The full InChI is InChI=1S/C27H41NO6/c1-6-27(3,4)26(32)33-16-28(5)25(31)22-9-7-8-18-11-10-17(2)21(24(18)22)13-12-20-14-19(29)15-23(30)34-20/h8,10-11,17,19-22,24,29H,6-7,9,12-16H2,1-5H3/t17-,19+,20+,21?,22-,24+/m0/s1.
What are the key properties of [[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate?
[[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate has a molecular weight of 475.63 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,7S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbonyl]-methylamino]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 18640182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).